5-(1H-1,3-benzodiazol-1-yl)pyridin-2-ol

• ChemBase ID: 328093
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: n1(cnc2c1cccc2)c1cnc(cc1)O
• Canonical SMILES: Oc1ccc(cn1)n1cnc2c1cccc2
• InChI: InChI=1S/C12H9N3O/c16-12-6-5-9(7-13-12)15-8-14-10-3-1-2-4-11(10)15/h1-8H,(H,13,16)
• InChIKey: VJYFJRUPNDRVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-yl)pyridin-2-ol
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-yl)pyridin-2-ol
• Synonyms: 5-(1H-benzimidazol-1-yl)pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.734986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.042388
• LogD (pH = 7.4): 2.211538
• Log P: 2.2143583
• Molar Refractivity: 70.0996 cm^3
• Polarizability: 24.662054 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -2.82
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1