3-acetylbenzoic acid;4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,2,4-oxadiazole-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;3-acetyl-1H-pyrazole-5-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridazine-4-carboxylic acid;2-acetylpyridine-4-carboxylic acid;5-acetylpyridine-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;2-acetylpyrimidine-4-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetyl-1,3,4-thiadiazole-2-carboxylic acid;2-acetyl-1,3-thiazole-4-carboxylic acid;2-acetyl-1,3-thiazole-5-carboxylic acid;3-acetyl-1,2-thiazole-5-carboxylic acid;5-acetylthiophene-2-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;bis(6-acetyltriazine-4-carboxylic acid);3-acetyl-1H-1,2,4-triazole-5-carboxylic acid;5-carboxy-1,2,4-thiadiazole-3-carboxylate;methane

C208H184N45O104S7- — CID 159701183

IUPAC3-acetylbenzoic acid;4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,2,4-oxadiazole-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;3-acetyl-1H-pyrazole-5-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridazine-4-carboxylic acid;2-acetylpyridine-4-carboxylic acid;5-acetylpyridine-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;2-acetylpyrimidine-4-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetyl-1,3,4-thiadiazole-2-carboxylic acid;2-acetyl-1,3-thiazole-4-carboxylic acid;2-acetyl-1,3-thiazole-5-carboxylic acid;3-acetyl-1,2-thiazole-5-carboxylic acid;5-acetylthiophene-2-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;bis(6-acetyltriazine-4-carboxylic acid);3-acetyl-1H-1,2,4-triazole-5-carboxylic acid;5-carboxy-1,2,4-thiadiazole-3-carboxylate;methane
SMILESC.CC(=O)C1=CC=C(C(=O)O)C1.CC(=O)C1=NC=C(C(=O)O)C1.CC(=O)C1=NN=C(C(=O)O)C1.CC(=O)c1cc(C(=O)O)[nH]n1.CC(=O)c1cc(C(=O)O)c[nH]1.CC(=O)c1cc(C(=O)O)ccn1.CC(=O)c1cc(C(=O)O)cnn1.CC(=O)c1cc(C(=O)O)co1.CC(=O)c1cc(C(=O)O)cs1.CC(=O)c1cc(C(=O)O)ncn1.CC(=O)c1cc(C(=O)O)nnn1.CC(=O)c1cc(C(=O)O)nnn1.CC(=O)c1cc(C(=O)O)on1.CC(=O)c1cc(C(=O)O)sn1.CC(=O)c1ccc(C(=O)O)o1.CC(=O)c1ccc(C(=O)O)s1.CC(=O)c1cccc(C(=O)O)c1.CC(=O)c1cccc(C(=O)O)n1.CC(=O)c1cncc(C(=O)O)c1.CC(=O)c1cncc(C(=O)O)n1.CC(=O)c1n[nH]c(C(=O)O)n1.CC(=O)c1nc(C(=O)O)co1.CC(=O)c1nc(C(=O)O)cs1.CC(=O)c1nc(C(=O)O)no1.CC(=O)c1ncc(C(=O)O)[nH]1.CC(=O)c1ncc(C(=O)O)o1.CC(=O)c1ncc(C(=O)O)s1.CC(=O)c1nccc(C(=O)O)n1.CC(=O)c1ncnc(C(=O)O)n1.CC(=O)c1nnc(C(=O)O)o1.CC(=O)c1nnc(C(=O)O)s1.O=C([O-])c1nsc(C(=O)O)n1
InChIInChI=1S/C9H8O3.3C8H7NO3.C8H8O3.4C7H6N2O3.2C7H7NO3.2C7H6O4.2C7H6O3S.3C6H5N3O3.3C6H6N2O3.3C6H5NO4.3C6H5NO3S.C5H5N3O3.2C5H4N2O4.C5H4N2O3S.C4H2N2O4S.CH4/c1-6(10)7-3-2-4-8(5-7)9(11)12;1-5(10)6-2-7(8(11)12)4-9-3-6;1-5(10)7-4-6(8(11)12)2-3-9-7;1-5(10)6-3-2-4-7(9-6)8(11)12;1-5(9)6-2-3-7(4-6)8(10)11;1-4(10)5-2-8-3-6(9-5)7(11)12;1-4(10)5-2-6(7(11)12)9-3-8-5;1-4(10)6-2-5(7(11)12)3-8-9-6;1-4(10)6-8-3-2-5(9-6)7(11)12;2*1-4(9)6-2-5(3-8-6)7(10)11;1-4(8)6-2-5(3-11-6)7(9)10;1-4(8)5-2-3-6(11-5)7(9)10;1-4(8)6-2-5(3-11-6)7(9)10;1-4(8)5-2-3-6(11-5)7(9)10;1-3(10)4-7-2-8-5(9-4)6(11)12;2*1-3(10)4-2-5(6(11)12)8-9-7-4;1-3(9)5-7-2-4(8-5)6(10)11;2*1-3(9)4-2-5(6(10)11)8-7-4;1-3(8)5-7-4(2-11-5)6(9)10;1-3(8)5-7-2-4(11-5)6(9)10;1-3(8)4-2-5(6(9)10)11-7-4;1-3(8)5-7-4(2-11-5)6(9)10;1-3(8)5-7-2-4(11-5)6(9)10;1-3(8)4-2-5(6(9)10)11-7-4;1-2(9)3-6-4(5(10)11)8-7-3;1-2(8)4-6-3(5(9)10)7-11-4;2*1-2(8)3-6-7-4(11-3)5(9)10;7-3(8)1-5-2(4(9)10)11-6-1;/h2-5H,1H3,(H,11,12);3*2-4H,1H3,(H,11,12);2-3H,4H2,1H3,(H,10,11);4*2-3H,1H3,(H,11,12);3H,2H2,1H3,(H,10,11);2-3,8H,1H3,(H,10,11);4*2-3H,1H3,(H,9,10);3*2H,1H3,(H,11,12);2H,1H3,(H,7,8)(H,10,11);2H2,1H3,(H,10,11);2H,1H3,(H,7,8)(H,10,11);6*2H,1H3,(H,9,10);1H3,(H,10,11)(H,6,7,8);3*1H3,(H,9,10);(H,7,8)(H,9,10);1H4/p-1
InChIKeyMXQHMCLWVYIXTR-UHFFFAOYSA-M
MW5202.44 g/mol
LogP17.90
Rot. Bonds64

About 3-acetylbenzoic acid;4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,2,4-oxadiazole-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;3-acetyl-1H-pyrazole-5-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridazine-4-carboxylic acid;2-acetylpyridine-4-carboxylic acid;5-acetylpyridine-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;2-acetylpyrimidine-4-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetyl-1,3,4-thiadiazole-2-carboxylic acid;2-acetyl-1,3-thiazole-4-carboxylic acid;2-acetyl-1,3-thiazole-5-carboxylic acid;3-acetyl-1,2-thiazole-5-carboxylic acid;5-acetylthiophene-2-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;bis(6-acetyltriazine-4-carboxylic acid);3-acetyl-1H-1,2,4-triazole-5-carboxylic acid;5-carboxy-1,2,4-thiadiazole-3-carboxylate;methane

3-acetylbenzoic acid;4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,2,4-oxadiazole-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;3-acetyl-1H-pyrazole-5-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridazine-4-carboxylic acid;2-acetylpyridine-4-carboxylic acid;5-acetylpyridine-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;2-acetylpyrimidine-4-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetyl-1,3,4-thiadiazole-2-carboxylic acid;2-acetyl-1,3-thiazole-4-carboxylic acid;2-acetyl-1,3-thiazole-5-carboxylic acid;3-acetyl-1,2-thiazole-5-carboxylic acid;5-acetylthiophene-2-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;bis(6-acetyltriazine-4-carboxylic acid);3-acetyl-1H-1,2,4-triazole-5-carboxylic acid;5-carboxy-1,2,4-thiadiazole-3-carboxylate;methane (PubChem CID 159701183) has the molecular formula C208H184N45O104S7- and a molecular weight of 5202.44 g/mol. Its IUPAC name is 3-acetylbenzoic acid;4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,2,4-oxadiazole-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;3-acetyl-1H-pyrazole-5-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridazine-4-carboxylic acid;2-acetylpyridine-4-carboxylic acid;5-acetylpyridine-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;2-acetylpyrimidine-4-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetyl-1,3,4-thiadiazole-2-carboxylic acid;2-acetyl-1,3-thiazole-4-carboxylic acid;2-acetyl-1,3-thiazole-5-carboxylic acid;3-acetyl-1,2-thiazole-5-carboxylic acid;5-acetylthiophene-2-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;bis(6-acetyltriazine-4-carboxylic acid);3-acetyl-1H-1,2,4-triazole-5-carboxylic acid;5-carboxy-1,2,4-thiadiazole-3-carboxylate;methane.

Molecular Properties

Compound Name3-acetylbenzoic acid;4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,2,4-oxadiazole-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;3-acetyl-1H-pyrazole-5-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridazine-4-carboxylic acid;2-acetylpyridine-4-carboxylic acid;5-acetylpyridine-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;2-acetylpyrimidine-4-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetyl-1,3,4-thiadiazole-2-carboxylic acid;2-acetyl-1,3-thiazole-4-carboxylic acid;2-acetyl-1,3-thiazole-5-carboxylic acid;3-acetyl-1,2-thiazole-5-carboxylic acid;5-acetylthiophene-2-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;bis(6-acetyltriazine-4-carboxylic acid);3-acetyl-1H-1,2,4-triazole-5-carboxylic acid;5-carboxy-1,2,4-thiadiazole-3-carboxylate;methane
PubChem CID159701183
Molecular FormulaC208H184N45O104S7-
Molecular Weight5202.44 g/mol
Exact Mass5198.85
IUPAC Name3-acetylbenzoic acid;4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,2,4-oxadiazole-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;3-acetyl-1H-pyrazole-5-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridazine-4-carboxylic acid;2-acetylpyridine-4-carboxylic acid;5-acetylpyridine-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;2-acetylpyrimidine-4-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetyl-1,3,4-thiadiazole-2-carboxylic acid;2-acetyl-1,3-thiazole-4-carboxylic acid;2-acetyl-1,3-thiazole-5-carboxylic acid;3-acetyl-1,2-thiazole-5-carboxylic acid;5-acetylthiophene-2-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;bis(6-acetyltriazine-4-carboxylic acid);3-acetyl-1H-1,2,4-triazole-5-carboxylic acid;5-carboxy-1,2,4-thiadiazole-3-carboxylate;methane
SMILESC.CC(=O)C1=CC=C(C(=O)O)C1.CC(=O)C1=NC=C(C(=O)O)C1.CC(=O)C1=NN=C(C(=O)O)C1.CC(=O)c1cc(C(=O)O)[nH]n1.CC(=O)c1cc(C(=O)O)c[nH]1.CC(=O)c1cc(C(=O)O)ccn1.CC(=O)c1cc(C(=O)O)cnn1.CC(=O)c1cc(C(=O)O)co1.CC(=O)c1cc(C(=O)O)cs1.CC(=O)c1cc(C(=O)O)ncn1.CC(=O)c1cc(C(=O)O)nnn1.CC(=O)c1cc(C(=O)O)nnn1.CC(=O)c1cc(C(=O)O)on1.CC(=O)c1cc(C(=O)O)sn1.CC(=O)c1ccc(C(=O)O)o1.CC(=O)c1ccc(C(=O)O)s1.CC(=O)c1cccc(C(=O)O)c1.CC(=O)c1cccc(C(=O)O)n1.CC(=O)c1cncc(C(=O)O)c1.CC(=O)c1cncc(C(=O)O)n1.CC(=O)c1n[nH]c(C(=O)O)n1.CC(=O)c1nc(C(=O)O)co1.CC(=O)c1nc(C(=O)O)cs1.CC(=O)c1nc(C(=O)O)no1.CC(=O)c1ncc(C(=O)O)[nH]1.CC(=O)c1ncc(C(=O)O)o1.CC(=O)c1ncc(C(=O)O)s1.CC(=O)c1nccc(C(=O)O)n1.CC(=O)c1ncnc(C(=O)O)n1.CC(=O)c1nnc(C(=O)O)o1.CC(=O)c1nnc(C(=O)O)s1.O=C([O-])c1nsc(C(=O)O)n1
InChIInChI=1S/C9H8O3.3C8H7NO3.C8H8O3.4C7H6N2O3.2C7H7NO3.2C7H6O4.2C7H6O3S.3C6H5N3O3.3C6H6N2O3.3C6H5NO4.3C6H5NO3S.C5H5N3O3.2C5H4N2O4.C5H4N2O3S.C4H2N2O4S.CH4/c1-6(10)7-3-2-4-8(5-7)9(11)12;1-5(10)6-2-7(8(11)12)4-9-3-6;1-5(10)7-4-6(8(11)12)2-3-9-7;1-5(10)6-3-2-4-7(9-6)8(11)12;1-5(9)6-2-3-7(4-6)8(10)11;1-4(10)5-2-8-3-6(9-5)7(11)12;1-4(10)5-2-6(7(11)12)9-3-8-5;1-4(10)6-2-5(7(11)12)3-8-9-6;1-4(10)6-8-3-2-5(9-6)7(11)12;2*1-4(9)6-2-5(3-8-6)7(10)11;1-4(8)6-2-5(3-11-6)7(9)10;1-4(8)5-2-3-6(11-5)7(9)10;1-4(8)6-2-5(3-11-6)7(9)10;1-4(8)5-2-3-6(11-5)7(9)10;1-3(10)4-7-2-8-5(9-4)6(11)12;2*1-3(10)4-2-5(6(11)12)8-9-7-4;1-3(9)5-7-2-4(8-5)6(10)11;2*1-3(9)4-2-5(6(10)11)8-7-4;1-3(8)5-7-4(2-11-5)6(9)10;1-3(8)5-7-2-4(11-5)6(9)10;1-3(8)4-2-5(6(9)10)11-7-4;1-3(8)5-7-4(2-11-5)6(9)10;1-3(8)5-7-2-4(11-5)6(9)10;1-3(8)4-2-5(6(9)10)11-7-4;1-2(9)3-6-4(5(10)11)8-7-3;1-2(8)4-6-3(5(9)10)7-11-4;2*1-2(8)3-6-7-4(11-3)5(9)10;7-3(8)1-5-2(4(9)10)11-6-1;/h2-5H,1H3,(H,11,12);3*2-4H,1H3,(H,11,12);2-3H,4H2,1H3,(H,10,11);4*2-3H,1H3,(H,11,12);3H,2H2,1H3,(H,10,11);2-3,8H,1H3,(H,10,11);4*2-3H,1H3,(H,9,10);3*2H,1H3,(H,11,12);2H,1H3,(H,7,8)(H,10,11);2H2,1H3,(H,10,11);2H,1H3,(H,7,8)(H,10,11);6*2H,1H3,(H,9,10);1H3,(H,10,11)(H,6,7,8);3*1H3,(H,9,10);(H,7,8)(H,9,10);1H4/p-1
InChIKeyMXQHMCLWVYIXTR-UHFFFAOYSA-M
XLogP17.90
TPSA2444.94 Ų
H-Bond Donors36
H-Bond Acceptors120
Rotatable Bonds64
Heavy Atoms364
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005202.44
LogP ≤ 517.90
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 10120

Analyze 3-acetylbenzoic acid;4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,2,4-oxadiazole-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;3-acetyl-1H-pyrazole-5-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridazine-4-carboxylic acid;2-acetylpyridine-4-carboxylic acid;5-acetylpyridine-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;2-acetylpyrimidine-4-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetyl-1,3,4-thiadiazole-2-carboxylic acid;2-acetyl-1,3-thiazole-4-carboxylic acid;2-acetyl-1,3-thiazole-5-carboxylic acid;3-acetyl-1,2-thiazole-5-carboxylic acid;5-acetylthiophene-2-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;bis(6-acetyltriazine-4-carboxylic acid);3-acetyl-1H-1,2,4-triazole-5-carboxylic acid;5-carboxy-1,2,4-thiadiazole-3-carboxylate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetylbenzoic acid;4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,2,4-oxadiazole-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;3-acetyl-1H-pyrazole-5-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridazine-4-carboxylic acid;2-acetylpyridine-4-carboxylic acid;5-acetylpyridine-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;2-acetylpyrimidine-4-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetyl-1,3,4-thiadiazole-2-carboxylic acid;2-acetyl-1,3-thiazole-4-carboxylic acid;2-acetyl-1,3-thiazole-5-carboxylic acid;3-acetyl-1,2-thiazole-5-carboxylic acid;5-acetylthiophene-2-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;bis(6-acetyltriazine-4-carboxylic acid);3-acetyl-1H-1,2,4-triazole-5-carboxylic acid;5-carboxy-1,2,4-thiadiazole-3-carboxylate;methane?
The IUPAC name of 3-acetylbenzoic acid;4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,2,4-oxadiazole-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;3-acetyl-1H-pyrazole-5-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridazine-4-carboxylic acid;2-acetylpyridine-4-carboxylic acid;5-acetylpyridine-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;2-acetylpyrimidine-4-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetyl-1,3,4-thiadiazole-2-carboxylic acid;2-acetyl-1,3-thiazole-4-carboxylic acid;2-acetyl-1,3-thiazole-5-carboxylic acid;3-acetyl-1,2-thiazole-5-carboxylic acid;5-acetylthiophene-2-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;bis(6-acetyltriazine-4-carboxylic acid);3-acetyl-1H-1,2,4-triazole-5-carboxylic acid;5-carboxy-1,2,4-thiadiazole-3-carboxylate;methane (CID 159701183) is 3-acetylbenzoic acid;4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,2,4-oxadiazole-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;3-acetyl-1H-pyrazole-5-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridazine-4-carboxylic acid;2-acetylpyridine-4-carboxylic acid;5-acetylpyridine-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;2-acetylpyrimidine-4-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetyl-1,3,4-thiadiazole-2-carboxylic acid;2-acetyl-1,3-thiazole-4-carboxylic acid;2-acetyl-1,3-thiazole-5-carboxylic acid;3-acetyl-1,2-thiazole-5-carboxylic acid;5-acetylthiophene-2-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;bis(6-acetyltriazine-4-carboxylic acid);3-acetyl-1H-1,2,4-triazole-5-carboxylic acid;5-carboxy-1,2,4-thiadiazole-3-carboxylate;methane.
What is the SMILES notation for 3-acetylbenzoic acid;4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,2,4-oxadiazole-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;3-acetyl-1H-pyrazole-5-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridazine-4-carboxylic acid;2-acetylpyridine-4-carboxylic acid;5-acetylpyridine-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;2-acetylpyrimidine-4-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetyl-1,3,4-thiadiazole-2-carboxylic acid;2-acetyl-1,3-thiazole-4-carboxylic acid;2-acetyl-1,3-thiazole-5-carboxylic acid;3-acetyl-1,2-thiazole-5-carboxylic acid;5-acetylthiophene-2-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;bis(6-acetyltriazine-4-carboxylic acid);3-acetyl-1H-1,2,4-triazole-5-carboxylic acid;5-carboxy-1,2,4-thiadiazole-3-carboxylate;methane?
The canonical SMILES for 3-acetylbenzoic acid;4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,2,4-oxadiazole-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;3-acetyl-1H-pyrazole-5-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridazine-4-carboxylic acid;2-acetylpyridine-4-carboxylic acid;5-acetylpyridine-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;2-acetylpyrimidine-4-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetyl-1,3,4-thiadiazole-2-carboxylic acid;2-acetyl-1,3-thiazole-4-carboxylic acid;2-acetyl-1,3-thiazole-5-carboxylic acid;3-acetyl-1,2-thiazole-5-carboxylic acid;5-acetylthiophene-2-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;bis(6-acetyltriazine-4-carboxylic acid);3-acetyl-1H-1,2,4-triazole-5-carboxylic acid;5-carboxy-1,2,4-thiadiazole-3-carboxylate;methane is C.CC(=O)C1=CC=C(C(=O)O)C1.CC(=O)C1=NC=C(C(=O)O)C1.CC(=O)C1=NN=C(C(=O)O)C1.CC(=O)c1cc(C(=O)O)[nH]n1.CC(=O)c1cc(C(=O)O)c[nH]1.CC(=O)c1cc(C(=O)O)ccn1.CC(=O)c1cc(C(=O)O)cnn1.CC(=O)c1cc(C(=O)O)co1.CC(=O)c1cc(C(=O)O)cs1.CC(=O)c1cc(C(=O)O)ncn1.CC(=O)c1cc(C(=O)O)nnn1.CC(=O)c1cc(C(=O)O)nnn1.CC(=O)c1cc(C(=O)O)on1.CC(=O)c1cc(C(=O)O)sn1.CC(=O)c1ccc(C(=O)O)o1.CC(=O)c1ccc(C(=O)O)s1.CC(=O)c1cccc(C(=O)O)c1.CC(=O)c1cccc(C(=O)O)n1.CC(=O)c1cncc(C(=O)O)c1.CC(=O)c1cncc(C(=O)O)n1.CC(=O)c1n[nH]c(C(=O)O)n1.CC(=O)c1nc(C(=O)O)co1.CC(=O)c1nc(C(=O)O)cs1.CC(=O)c1nc(C(=O)O)no1.CC(=O)c1ncc(C(=O)O)[nH]1.CC(=O)c1ncc(C(=O)O)o1.CC(=O)c1ncc(C(=O)O)s1.CC(=O)c1nccc(C(=O)O)n1.CC(=O)c1ncnc(C(=O)O)n1.CC(=O)c1nnc(C(=O)O)o1.CC(=O)c1nnc(C(=O)O)s1.O=C([O-])c1nsc(C(=O)O)n1.
What is the InChIKey of 3-acetylbenzoic acid;4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,2,4-oxadiazole-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;3-acetyl-1H-pyrazole-5-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridazine-4-carboxylic acid;2-acetylpyridine-4-carboxylic acid;5-acetylpyridine-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;2-acetylpyrimidine-4-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetyl-1,3,4-thiadiazole-2-carboxylic acid;2-acetyl-1,3-thiazole-4-carboxylic acid;2-acetyl-1,3-thiazole-5-carboxylic acid;3-acetyl-1,2-thiazole-5-carboxylic acid;5-acetylthiophene-2-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;bis(6-acetyltriazine-4-carboxylic acid);3-acetyl-1H-1,2,4-triazole-5-carboxylic acid;5-carboxy-1,2,4-thiadiazole-3-carboxylate;methane?
The InChIKey is MXQHMCLWVYIXTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O3.3C8H7NO3.C8H8O3.4C7H6N2O3.2C7H7NO3.2C7H6O4.2C7H6O3S.3C6H5N3O3.3C6H6N2O3.3C6H5NO4.3C6H5NO3S.C5H5N3O3.2C5H4N2O4.C5H4N2O3S.C4H2N2O4S.CH4/c1-6(10)7-3-2-4-8(5-7)9(11)12;1-5(10)6-2-7(8(11)12)4-9-3-6;1-5(10)7-4-6(8(11)12)2-3-9-7;1-5(10)6-3-2-4-7(9-6)8(11)12;1-5(9)6-2-3-7(4-6)8(10)11;1-4(10)5-2-8-3-6(9-5)7(11)12;1-4(10)5-2-6(7(11)12)9-3-8-5;1-4(10)6-2-5(7(11)12)3-8-9-6;1-4(10)6-8-3-2-5(9-6)7(11)12;2*1-4(9)6-2-5(3-8-6)7(10)11;1-4(8)6-2-5(3-11-6)7(9)10;1-4(8)5-2-3-6(11-5)7(9)10;1-4(8)6-2-5(3-11-6)7(9)10;1-4(8)5-2-3-6(11-5)7(9)10;1-3(10)4-7-2-8-5(9-4)6(11)12;2*1-3(10)4-2-5(6(11)12)8-9-7-4;1-3(9)5-7-2-4(8-5)6(10)11;2*1-3(9)4-2-5(6(10)11)8-7-4;1-3(8)5-7-4(2-11-5)6(9)10;1-3(8)5-7-2-4(11-5)6(9)10;1-3(8)4-2-5(6(9)10)11-7-4;1-3(8)5-7-4(2-11-5)6(9)10;1-3(8)5-7-2-4(11-5)6(9)10;1-3(8)4-2-5(6(9)10)11-7-4;1-2(9)3-6-4(5(10)11)8-7-3;1-2(8)4-6-3(5(9)10)7-11-4;2*1-2(8)3-6-7-4(11-3)5(9)10;7-3(8)1-5-2(4(9)10)11-6-1;/h2-5H,1H3,(H,11,12);3*2-4H,1H3,(H,11,12);2-3H,4H2,1H3,(H,10,11);4*2-3H,1H3,(H,11,12);3H,2H2,1H3,(H,10,11);2-3,8H,1H3,(H,10,11);4*2-3H,1H3,(H,9,10);3*2H,1H3,(H,11,12);2H,1H3,(H,7,8)(H,10,11);2H2,1H3,(H,10,11);2H,1H3,(H,7,8)(H,10,11);6*2H,1H3,(H,9,10);1H3,(H,10,11)(H,6,7,8);3*1H3,(H,9,10);(H,7,8)(H,9,10);1H4/p-1.
What are the key properties of 3-acetylbenzoic acid;4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,2,4-oxadiazole-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;3-acetyl-1H-pyrazole-5-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridazine-4-carboxylic acid;2-acetylpyridine-4-carboxylic acid;5-acetylpyridine-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;2-acetylpyrimidine-4-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetyl-1,3,4-thiadiazole-2-carboxylic acid;2-acetyl-1,3-thiazole-4-carboxylic acid;2-acetyl-1,3-thiazole-5-carboxylic acid;3-acetyl-1,2-thiazole-5-carboxylic acid;5-acetylthiophene-2-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;bis(6-acetyltriazine-4-carboxylic acid);3-acetyl-1H-1,2,4-triazole-5-carboxylic acid;5-carboxy-1,2,4-thiadiazole-3-carboxylate;methane?
3-acetylbenzoic acid;4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,2,4-oxadiazole-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;3-acetyl-1H-pyrazole-5-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridazine-4-carboxylic acid;2-acetylpyridine-4-carboxylic acid;5-acetylpyridine-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;2-acetylpyrimidine-4-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetyl-1,3,4-thiadiazole-2-carboxylic acid;2-acetyl-1,3-thiazole-4-carboxylic acid;2-acetyl-1,3-thiazole-5-carboxylic acid;3-acetyl-1,2-thiazole-5-carboxylic acid;5-acetylthiophene-2-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;bis(6-acetyltriazine-4-carboxylic acid);3-acetyl-1H-1,2,4-triazole-5-carboxylic acid;5-carboxy-1,2,4-thiadiazole-3-carboxylate;methane has a molecular weight of 5202.44 g/mol, XLogP of 17.90, 64 rotatable bonds, 36 hydrogen bond donors, and 120 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylbenzoic acid;4-acetylcyclopenta-1,3-diene-1-carboxylic acid;5-acetylfuran-2-carboxylic acid;5-acetylfuran-3-carboxylic acid;2-acetyl-1H-imidazole-5-carboxylic acid;5-acetyl-1,2,4-oxadiazole-3-carboxylic acid;5-acetyl-1,3,4-oxadiazole-2-carboxylic acid;2-acetyl-1,3-oxazole-4-carboxylic acid;2-acetyl-1,3-oxazole-5-carboxylic acid;3-acetyl-1,2-oxazole-5-carboxylic acid;6-acetylpyrazine-2-carboxylic acid;3-acetyl-1H-pyrazole-5-carboxylic acid;5-acetyl-4H-pyrazole-3-carboxylic acid;6-acetylpyridazine-4-carboxylic acid;2-acetylpyridine-4-carboxylic acid;5-acetylpyridine-3-carboxylic acid;6-acetylpyridine-2-carboxylic acid;2-acetylpyrimidine-4-carboxylic acid;6-acetylpyrimidine-4-carboxylic acid;2-acetyl-3H-pyrrole-4-carboxylic acid;5-acetyl-1H-pyrrole-3-carboxylic acid;5-acetyl-1,3,4-thiadiazole-2-carboxylic acid;2-acetyl-1,3-thiazole-4-carboxylic acid;2-acetyl-1,3-thiazole-5-carboxylic acid;3-acetyl-1,2-thiazole-5-carboxylic acid;5-acetylthiophene-2-carboxylic acid;5-acetylthiophene-3-carboxylic acid;4-acetyl-1,3,5-triazine-2-carboxylic acid;bis(6-acetyltriazine-4-carboxylic acid);3-acetyl-1H-1,2,4-triazole-5-carboxylic acid;5-carboxy-1,2,4-thiadiazole-3-carboxylate;methane is sourced from PubChem (CID 159701183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).