[1-(1H-indol-6-yl)-1H-1,3-benzodiazol-2-yl]methanol

• ChemBase ID: 734551
• Molecular Formular: C16H13N3O
• Molecular Mass: 263.29392
• Monoisotopic Mass: 263.10586205
• SMILES: n1(c(nc2c1cccc2)CO)c1cc2[nH]ccc2cc1
• Canonical SMILES: OCc1nc2c(n1c1ccc3c(c1)[nH]cc3)cccc2
• InChI: InChI=1S/C16H13N3O/c20-10-16-18-13-3-1-2-4-15(13)19(16)12-6-5-11-7-8-17-14(11)9-12/h1-9,17,20H,10H2
• InChIKey: RJWPYAUXLLYTGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1H-indol-6-yl)-1H-1,3-benzodiazol-2-yl]methanol
• IUPAC Traditional name: [1-(1H-indol-6-yl)-1,3-benzodiazol-2-yl]methanol
• Synonyms: [1-(1H-indol-6-yl)-1H-benzimidazol-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.929292
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5222566
• LogD (pH = 7.4): 2.545413
• Log P: 2.5457172
• Molar Refractivity: 87.1915 cm^3
• Polarizability: 32.711216 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.54
• LOG S: -4.4
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 2