7-nitro-1H-imidazo[4,5-c]pyridin-4-ol hydrate

• ChemBase ID: 182552
• Molecular Formular: C6H6N4O4
• Molecular Mass: 198.13624
• Monoisotopic Mass: 198.03890469
• SMILES: c1(c2c(nc[nH]2)c(nc1)O)[N+](=O)[O-].O
• Canonical SMILES: [O-][N+](=O)c1cnc(c2c1[nH]cn2)O.O
• InChI: InChI=1S/C6H4N4O3.H2O/c11-6-5-4(8-2-9-5)3(1-7-6)10(12)13;/h1-2H,(H,7,11)(H,8,9);1H2
• InChIKey: GNISVVCWPCAMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-1H-imidazo[4,5-c]pyridin-4-ol hydrate
• IUPAC Traditional name: 7-nitro-1H-imidazo[4,5-c]pyridin-4-ol hydrate

Database IDs

• PubChem SID: 164238462
• PubChem CID: 16236866

CALCULATED PROPERTIES

• Acid pKa: 7.8337073
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.27068216
• LogD (pH = 7.4): 0.1435514
• Log P: 0.27270797
• Molar Refractivity: 42.4307 cm^3
• Polarizability: 16.344206 Å^3
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Rare Derivatives of Natural Compounds