3-[3-(acetamidomethyl)phenyl]benzoic acid

• ChemBase ID: 569115
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: C(=O)(c1cc(c2cc(CNC(=O)C)ccc2)ccc1)O
• Canonical SMILES: CC(=O)NCc1cccc(c1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H15NO3/c1-11(18)17-10-12-4-2-5-13(8-12)14-6-3-7-15(9-14)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)
• InChIKey: QZMQEYMRMNVRCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(acetamidomethyl)phenyl]benzoic acid
• IUPAC Traditional name: 3-[3-(acetamidomethyl)phenyl]benzoic acid
• Synonyms: 3'-[(acetylamino)methyl]biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9985416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7117864
• LogD (pH = 7.4): -0.9372372
• Log P: 2.2226691
• Molar Refractivity: 76.3676 cm^3
• Polarizability: 30.328453 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.18
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4