2-[2-(2-carboxyphenyl)acetamido]benzoic acid

• ChemBase ID: 225423
• Molecular Formular: C16H13NO5
• Molecular Mass: 299.27812
• Monoisotopic Mass: 299.07937252
• SMILES: c1(c(NC(=O)Cc2c(C(=O)O)cccc2)cccc1)C(=O)O
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C16H13NO5/c18-14(9-10-5-1-2-6-11(10)15(19)20)17-13-8-4-3-7-12(13)16(21)22/h1-8H,9H2,(H,17,18)(H,19,20)(H,21,22)
• InChIKey: BXSSNADJEBJSLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-carboxyphenyl)acetamido]benzoic acid
• IUPAC Traditional name: 2-[2-(2-carboxyphenyl)acetamido]benzoic acid

Database IDs

• PubChem SID: 164281333
• PubChem CID: 10518237

CALCULATED PROPERTIES

• Acid pKa: 3.3805368
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.576137
• LogD (pH = 7.4): -3.5841475
• Log P: 3.0104618
• Molar Refractivity: 80.1553 cm^3
• Polarizability: 29.505466 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