2-(benzylcarbamoyl)benzoic acid

• ChemBase ID: 21783
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: c1(C(=O)NCc2ccccc2)c(C(=O)O)cccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C15H13NO3/c17-14(16-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)15(18)19/h1-9H,10H2,(H,16,17)(H,18,19)
• InChIKey: KZRGQINXYBJMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylcarbamoyl)benzoic acid
• IUPAC Traditional name: 2-(benzylcarbamoyl)benzoic acid
• Synonyms: 2-[(Benzylamino)carbonyl]benzoic acid

Database IDs

• MDL Number: MFCD00029936
• PubChem SID: 160985090
• PubChem CID: 2054808

CALCULATED PROPERTIES

• Acid pKa: 3.6629314
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5949963
• LogD (pH = 7.4): -0.8904146
• Log P: 2.4296181
• Molar Refractivity: 71.9019 cm^3
• Polarizability: 26.921482 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false