3-(4-acetamido-3-methoxyphenyl)benzoic acid

• ChemBase ID: 617524
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: C(=O)(c1cc(c2cc(c(NC(=O)C)cc2)OC)ccc1)O
• Canonical SMILES: COc1cc(ccc1NC(=O)C)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H15NO4/c1-10(18)17-14-7-6-12(9-15(14)21-2)11-4-3-5-13(8-11)16(19)20/h3-9H,1-2H3,(H,17,18)(H,19,20)
• InChIKey: RCVNIORVGKCIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-acetamido-3-methoxyphenyl)benzoic acid
• IUPAC Traditional name: 3-(4-acetamido-3-methoxyphenyl)benzoic acid
• Synonyms: 4'-(acetylamino)-3'-methoxybiphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9977763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.84647626
• LogD (pH = 7.4): -0.8022536
• Log P: 2.3580933
• Molar Refractivity: 79.7766 cm^3
• Polarizability: 30.989393 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -3.63
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4