(6S)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 205051
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c12c(nc[nH]2)CN[C@@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1Cc2c(CN1)nc[nH]2
• InChI: InChI=1S/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12)/t5-/m0/s1
• InChIKey: YCFJXOFFQLPCHD-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: (6S)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

Database IDs

• PubChem SID: 164260961
• PubChem CID: 162899

CALCULATED PROPERTIES

• Acid pKa: 1.3068843
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6161263
• LogD (pH = 7.4): -3.5733714
• Log P: -3.5328343
• Molar Refractivity: 40.866 cm^3
• Polarizability: 15.887313 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds