lithium(1+) ion (6R)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

• ChemBase ID: 184023
• Molecular Formular: C7H8LiN3O2
• Molecular Mass: 173.09832
• Monoisotopic Mass: 173.07765606
• SMILES: c12c(nc[nH]2)CN[C@H](C1)C(=O)[O-].[Li+]
• Canonical SMILES: [O-]C(=O)[C@H]1Cc2c(CN1)nc[nH]2.[Li+]
• InChI: InChI=1S/C7H9N3O2.Li/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);/q;+1/p-1/t5-;/m1./s1
• InChIKey: DIKYVPFBNJUECI-NUBCRITNSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion (6R)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• IUPAC Traditional name: lithium(1+) ion (6R)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

Database IDs

• PubChem SID: 164239933
• PubChem CID: 23704762

CALCULATED PROPERTIES

• Acid pKa: 1.3068843
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6161263
• LogD (pH = 7.4): -3.5733714
• Log P: -3.5328343
• Molar Refractivity: 51.7031 cm^3
• Polarizability: 15.772279 Å^3
• Polar Surface Area: 80.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Li+
• Classification: Rare Derivatives of Natural Compounds