2-(pyridin-3-yl)-3H-imidazo[4,5-b]pyridin-1-ium-1-olate

• ChemBase ID: 81233
• Molecular Formular: C11H8N4O
• Molecular Mass: 212.20742
• Monoisotopic Mass: 212.0698109
• SMILES: [n+]1(c(c2cnccc2)[nH]c2ncccc12)[O-]
• Canonical SMILES: [O-][n+]1c([nH]c2c1cccn2)c1cccnc1
• InChI: InChI=1S/C11H8N4O/c16-15-9-4-2-6-13-10(9)14-11(15)8-3-1-5-12-7-8/h1-7H,(H,13,14)
• InChIKey: SOOCBIVUMLNSQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-3H-imidazo[4,5-b]pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-(pyridin-3-yl)-3H-imidazo[4,5-b]pyridin-1-ium-1-olate
• Synonyms: 2-pyridin-3-yl-3H-imidazo[4,5-b]pyridin-1-ium-1-olate

Database IDs

• MDL Number: MFCD01566208
• PubChem SID: 162068352
• PubChem CID: 2777097

CALCULATED PROPERTIES

• Acid pKa: 7.8378806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51299435
• LogD (pH = 7.4): 0.41081685
• Log P: 0.5460957
• Molar Refractivity: 68.6502 cm^3
• Polarizability: 22.934258 Å^3
• Polar Surface Area: 67.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true