4-(1H-1,3-benzodiazol-2-yl)-2-chlorophenol

• ChemBase ID: 488597
• Molecular Formular: C13H9ClN2O
• Molecular Mass: 244.67636
• Monoisotopic Mass: 244.0403406
• SMILES: c1(nc2c([nH]1)cccc2)c1cc(c(cc1)O)Cl
• Canonical SMILES: Oc1ccc(cc1Cl)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H9ClN2O/c14-9-7-8(5-6-12(9)17)13-15-10-3-1-2-4-11(10)16-13/h1-7,17H,(H,15,16)
• InChIKey: HPFOEQYAZPMRDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-2-yl)-2-chlorophenol
• IUPAC Traditional name: 4-(1H-1,3-benzodiazol-2-yl)-2-chlorophenol
• Synonyms: 4-(1H-benzimidazol-2-yl)-2-chlorophenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6367607
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.418849
• LogD (pH = 7.4): 3.3816822
• Log P: 3.5847535
• Molar Refractivity: 76.8558 cm^3
• Polarizability: 27.407858 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.75
• LOG S: -3.61
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1