2-(2H-1,3-benzodioxol-4-yl)-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 862061
• Molecular Formular: C15H10N2O4
• Molecular Mass: 282.2509
• Monoisotopic Mass: 282.06405681
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1c2OCOc2ccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)c1cccc2c1OCO2
• InChI: InChI=1S/C15H10N2O4/c18-15(19)8-4-5-10-11(6-8)17-14(16-10)9-2-1-3-12-13(9)21-7-20-12/h1-6H,7H2,(H,16,17)(H,18,19)
• InChIKey: ZHWIEQFKMDZSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-4-yl)-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-4-yl)-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(1,3-benzodioxol-4-yl)-1H-benzimidazole-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9646318
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7474949
• LogD (pH = 7.4): -0.70134455
• Log P: 1.3087356
• Molar Refractivity: 83.0932 cm^3
• Polarizability: 29.7074 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.37
• LOG S: -4.13
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 2