2-[4-(2-hydroxyethoxy)phenyl]-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 689940
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)c1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C16H14N2O4/c19-7-8-22-12-4-1-10(2-5-12)15-17-13-6-3-11(16(20)21)9-14(13)18-15/h1-6,9,19H,7-8H2,(H,17,18)(H,20,21)
• InChIKey: SHYNJMHAORURGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-hydroxyethoxy)phenyl]-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-[4-(2-hydroxyethoxy)phenyl]-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-[4-(2-hydroxyethoxy)phenyl]-1H-benzimidazole-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9811125
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.32277867
• LogD (pH = 7.4): -1.0857449
• Log P: 0.6637206
• Molar Refractivity: 90.0818 cm^3
• Polarizability: 32.211372 Å^3
• Polar Surface Area: 95.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.87
• LOG S: -3.83
• Polar Surface Area: 95.44 Å^2
• Rotatable Bonds: 5