CID 178095805

C13H16AlFN3O4 — CID 178095805

IUPAC—
SMILESCOc1c([Al]C)c(F)c2c(CC(N)C(=O)O)[nH]nc2c1OC
InChIInChI=1S/C12H13FN3O4.CH3.Al/c1-19-8-3-5(13)9-7(4-6(14)12(17)18)15-16-10(9)11(8)20-2;;/h6H,4,14H2,1-2H3,(H,15,16)(H,17,18);1H3;
InChIKeyORYCZMFIIDBOBW-UHFFFAOYSA-N
MW324.27 g/mol
LogP0.05
Rot. Bonds6

About CID 178095805

CID 178095805 (PubChem CID 178095805) has the molecular formula C13H16AlFN3O4 and a molecular weight of 324.27 g/mol.

Molecular Properties

Compound NameCID 178095805
PubChem CID178095805
Molecular FormulaC13H16AlFN3O4
Molecular Weight324.27 g/mol
Exact Mass324.09
IUPAC Name—
SMILESCOc1c([Al]C)c(F)c2c(CC(N)C(=O)O)[nH]nc2c1OC
InChIInChI=1S/C12H13FN3O4.CH3.Al/c1-19-8-3-5(13)9-7(4-6(14)12(17)18)15-16-10(9)11(8)20-2;;/h6H,4,14H2,1-2H3,(H,15,16)(H,17,18);1H3;
InChIKeyORYCZMFIIDBOBW-UHFFFAOYSA-N
XLogP0.05
TPSA110.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane
CID 178095877
2-amino-3-(7-fluoro-4-methoxy-6-methyl-2H-indazol-3-yl)propanoic acid
CID 178095816
[5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine
CID 178095652
CID 178095883
CID 178095883
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117494624
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478
2-amino-3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)propanoic acid
CID 178095746
2-amino-3-(4-chloro-3,5-difluoro-2-methoxyphenyl)propanoic acid
CID 117418267
(2R)-2-amino-3-(2H-indazol-3-yl)propanoic acid
CID 90478787
2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 178095903
[3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine
CID 178096057

Frequently Asked Questions

What is the IUPAC name of CID 178095805?
The IUPAC name of CID 178095805 (CID 178095805) is not available.
What is the SMILES notation for CID 178095805?
The canonical SMILES for CID 178095805 is COc1c([Al]C)c(F)c2c(CC(N)C(=O)O)[nH]nc2c1OC.
What is the InChIKey of CID 178095805?
The InChIKey is ORYCZMFIIDBOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN3O4.CH3.Al/c1-19-8-3-5(13)9-7(4-6(14)12(17)18)15-16-10(9)11(8)20-2;;/h6H,4,14H2,1-2H3,(H,15,16)(H,17,18);1H3;.
What are the key properties of CID 178095805?
CID 178095805 has a molecular weight of 324.27 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178095805 is sourced from PubChem (CID 178095805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).