5-methoxy-1H-1,3-benzodiazole-2-carboxylic acid

• ChemBase ID: 120944
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c1(nc2c([nH]1)ccc(c2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)C(=O)O
• InChI: InChI=1S/C9H8N2O3/c1-14-5-2-3-6-7(4-5)11-8(10-6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: GYPYWLKJBRSMIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H-1,3-benzodiazole-2-carboxylic acid
• IUPAC Traditional name: 5-methoxy-1H-1,3-benzodiazole-2-carboxylic acid
• Synonyms: 5-methoxy-1H-benzo[d]imidazole-2-carboxylic acid

Database IDs

• PubChem SID: 162215297
• PubChem CID: 22350158

CALCULATED PROPERTIES

• Acid pKa: 1.9507852
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1014323
• LogD (pH = 7.4): -2.2967875
• Log P: 0.33980098
• Molar Refractivity: 48.1651 cm^3
• Polarizability: 19.515041 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true