2-chloro-4-[2-(3-cyanophenyl)-1H-imidazol-1-yl]benzoic acid

• ChemBase ID: 822074
• Molecular Formular: C17H10ClN3O2
• Molecular Mass: 323.7332
• Monoisotopic Mass: 323.04615426
• SMILES: n1(c(ncc1)c1cc(C#N)ccc1)c1cc(c(C(=O)O)cc1)Cl
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1c1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C17H10ClN3O2/c18-15-9-13(4-5-14(15)17(22)23)21-7-6-20-16(21)12-3-1-2-11(8-12)10-19/h1-9H,(H,22,23)
• InChIKey: HYFQUNOKWCJRJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[2-(3-cyanophenyl)-1H-imidazol-1-yl]benzoic acid
• IUPAC Traditional name: 2-chloro-4-[2-(3-cyanophenyl)imidazol-1-yl]benzoic acid
• Synonyms: 2-chloro-4-[2-(3-cyanophenyl)-1H-imidazol-1-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6704276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4624057
• LogD (pH = 7.4): 1.1018423
• Log P: 2.5816593
• Molar Refractivity: 106.8906 cm^3
• Polarizability: 33.721306 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.86
• LOG S: -5.12
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 3