3-chloro-4-(3-acetamidophenyl)benzoic acid

• ChemBase ID: 863262
• Molecular Formular: C15H12ClNO3
• Molecular Mass: 289.71368
• Monoisotopic Mass: 289.05057093
• SMILES: c1(c(cc(C(=O)O)cc1)Cl)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1ccc(cc1Cl)C(=O)O
• InChI: InChI=1S/C15H12ClNO3/c1-9(18)17-12-4-2-3-10(7-12)13-6-5-11(15(19)20)8-14(13)16/h2-8H,1H3,(H,17,18)(H,19,20)
• InChIKey: KOQOKAYMBTVIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(3-acetamidophenyl)benzoic acid
• IUPAC Traditional name: 3-chloro-4-(3-acetamidophenyl)benzoic acid
• Synonyms: 3'-(acetylamino)-2-chlorobiphenyl-4-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 3.5
• LOG S: -4.3
• Polar Surface Area: 66.4 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.935098
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5479248
• LogD (pH = 7.4): -0.07529594
• Log P: 3.1198092
• Molar Refractivity: 78.1182 cm^3
• Polarizability: 30.350042 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3