5-(1H-1,3-benzodiazol-1-yl)-2,3-difluorophenol

• ChemBase ID: 749085
• Molecular Formular: C13H8F2N2O
• Molecular Mass: 246.2122264
• Monoisotopic Mass: 246.06046933
• SMILES: n1(c2cc(c(c(c2)O)F)F)cnc2c1cccc2
• Canonical SMILES: Oc1cc(cc(c1F)F)n1cnc2c1cccc2
• InChI: InChI=1S/C13H8F2N2O/c14-9-5-8(6-12(18)13(9)15)17-7-16-10-3-1-2-4-11(10)17/h1-7,18H
• InChIKey: ZMZOZZZVETYFIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6698384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9449506
• LogD (pH = 7.4): 2.9343784
• Log P: 3.122977
• Molar Refractivity: 72.3758 cm^3
• Polarizability: 24.82926 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.22
• LOG S: -3.17
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1