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

• ChemBase ID: 352403
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)C1COCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)C1COCC1
• InChI: InChI=1S/C12H12N2O3/c15-12(16)7-1-2-9-10(5-7)14-11(13-9)8-3-4-17-6-8/h1-2,5,8H,3-4,6H2,(H,13,14)(H,15,16)
• InChIKey: NGPRXZZBGYCTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9871037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5338224
• LogD (pH = 7.4): -1.7445992
• Log P: -0.39631456
• Molar Refractivity: 60.6611 cm^3
• Polarizability: 24.229666 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.34
• LOG S: -2.04
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 2