2-{3-[(2-carboxyphenyl)carbamoyl]benzamido}benzoic acid

• ChemBase ID: 189032
• Molecular Formular: C22H16N2O6
• Molecular Mass: 404.37224
• Monoisotopic Mass: 404.10083624
• SMILES: c1(c(NC(=O)c2cc(C(=O)Nc3c(C(=O)O)cccc3)ccc2)cccc1)C(=O)O
• Canonical SMILES: O=C(c1cccc(c1)C(=O)Nc1ccccc1C(=O)O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C22H16N2O6/c25-19(23-17-10-3-1-8-15(17)21(27)28)13-6-5-7-14(12-13)20(26)24-18-11-4-2-9-16(18)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
• InChIKey: RBWLNPUCKIHUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(2-carboxyphenyl)carbamoyl]benzamido}benzoic acid
• IUPAC Traditional name: 2-{3-[(2-carboxyphenyl)carbamoyl]benzamido}benzoic acid

Database IDs

• PubChem SID: 164244942
• PubChem CID: 1070152

CALCULATED PROPERTIES

• Acid pKa: 3.2503629
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.88775146
• LogD (pH = 7.4): -1.9466234
• Log P: 4.772181
• Molar Refractivity: 111.6374 cm^3
• Polarizability: 40.24938 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds