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

• ChemBase ID: 184389
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Cc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1CC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H12O5/c17-14(12-7-3-4-8-13(12)16(20)21)9-10-5-1-2-6-11(10)15(18)19/h1-8H,9H2,(H,18,19)(H,20,21)
• InChIKey: YPNGOYFSQMSAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240299
• PubChem CID: 77965

CALCULATED PROPERTIES

• Acid pKa: 3.6639636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3727151
• LogD (pH = 7.4): -3.648833
• Log P: 2.680399
• Molar Refractivity: 75.6951 cm^3
• Polarizability: 28.343294 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds