2-{[(4-carboxyphenyl)carbamoyl]methyl}benzoic acid

• ChemBase ID: 225344
• Molecular Formular: C16H13NO5
• Molecular Mass: 299.27812
• Monoisotopic Mass: 299.07937252
• SMILES: C(=O)(Cc1c(C(=O)O)cccc1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(Cc1ccccc1C(=O)O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H13NO5/c18-14(9-11-3-1-2-4-13(11)16(21)22)17-12-7-5-10(6-8-12)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)(H,21,22)
• InChIKey: NUNCBUFSOBKLBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-carboxyphenyl)carbamoyl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(4-carboxyphenyl)carbamoyl]methyl}benzoic acid

Database IDs

• PubChem SID: 164281254
• PubChem CID: 10266739

CALCULATED PROPERTIES

• Acid pKa: 3.6779017
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.64866817
• LogD (pH = 7.4): -3.9378293
• Log P: 2.3604617
• Molar Refractivity: 80.1553 cm^3
• Polarizability: 29.503595 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds