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

• ChemBase ID: 681007
• Molecular Formular: C14H11N3O3
• Molecular Mass: 269.25544
• Monoisotopic Mass: 269.08004123
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)c1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C14H11N3O3/c1-20-12-5-3-9(7-15-12)13-16-10-4-2-8(14(18)19)6-11(10)17-13/h2-7H,1H3,(H,16,17)(H,18,19)
• InChIKey: WQNFHYFFSCPFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9886427
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3620441
• LogD (pH = 7.4): -1.0754498
• Log P: 0.8205916
• Molar Refractivity: 81.9461 cm^3
• Polarizability: 28.862019 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.14
• LOG S: -3.85
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 3