4-benzamidosalicylic acid, calcium salt

C28H22CaN2O8 — CID 126959845

IUPAC—
SMILESO=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1.O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1.[Ca]
InChIInChI=1S/2C14H11NO4.Ca/c2*16-12-8-10(6-7-11(12)14(18)19)15-13(17)9-4-2-1-3-5-9;/h2*1-8,16H,(H,15,17)(H,18,19);
InChIKeyGXEMNHAULSFEOH-UHFFFAOYSA-N
MW554.57 g/mol
LogP4.30
Rot. Bonds6

About 4-benzamidosalicylic acid, calcium salt

4-benzamidosalicylic acid, calcium salt (PubChem CID 126959845) has the molecular formula C28H22CaN2O8 and a molecular weight of 554.57 g/mol.

Molecular Properties

Compound Name4-benzamidosalicylic acid, calcium salt
PubChem CID126959845
Molecular FormulaC28H22CaN2O8
Molecular Weight554.57 g/mol
Exact Mass554.10
IUPAC Name—
SMILESO=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1.O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1.[Ca]
InChIInChI=1S/2C14H11NO4.Ca/c2*16-12-8-10(6-7-11(12)14(18)19)15-13(17)9-4-2-1-3-5-9;/h2*1-8,16H,(H,15,17)(H,18,19);
InChIKeyGXEMNHAULSFEOH-UHFFFAOYSA-N
XLogP4.30
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 54.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

calcium 4-benzamido-2-hydroxybenzoic acid
CID 54607902
calcium;4-benzamido-2-hydroxybenzoic acid;hydride
CID 173372748
2-hydroxy-4-[(4-iodobenzoyl)amino]benzoic acid
CID 28667790
calcium bis(5-benzamido-2-carboxyphenolate)
CID 54676902
4-benzamido-2-hydroxybenzoic acid;benzyl 2-hydroxybenzoate
CID 159314352
4-[[4-(dimethylamino)benzoyl]amino]-2-hydroxybenzoic acid
CID 43823123
2-hydroxy-4-[[4-(phenoxymethyl)benzoyl]amino]benzoic acid
CID 4896531
2-hydroxy-4-[(5-methylfuran-3-carbonyl)amino]benzoic acid
CID 114818768
2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid
CID 670881
4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid
CID 156760534
5-benzamido-2-iodobenzoic acid
CID 2974228
4-[(3-chloro-4-methylbenzoyl)amino]-2-hydroxybenzoic acid
CID 28669002

Frequently Asked Questions

What is the IUPAC name of 4-benzamidosalicylic acid, calcium salt?
The IUPAC name of 4-benzamidosalicylic acid, calcium salt (CID 126959845) is not available.
What is the SMILES notation for 4-benzamidosalicylic acid, calcium salt?
The canonical SMILES for 4-benzamidosalicylic acid, calcium salt is O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1.O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1.[Ca].
What is the InChIKey of 4-benzamidosalicylic acid, calcium salt?
The InChIKey is GXEMNHAULSFEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H11NO4.Ca/c2*16-12-8-10(6-7-11(12)14(18)19)15-13(17)9-4-2-1-3-5-9;/h2*1-8,16H,(H,15,17)(H,18,19);.
What are the key properties of 4-benzamidosalicylic acid, calcium salt?
4-benzamidosalicylic acid, calcium salt has a molecular weight of 554.57 g/mol, XLogP of 4.30, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamidosalicylic acid, calcium salt is sourced from PubChem (CID 126959845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).