1-hydroxy-1H-imidazol-3-ium-3-olate

• ChemBase ID: 122840
• Molecular Formular: C3H4N2O2
• Molecular Mass: 100.07606
• Monoisotopic Mass: 100.02727738
• SMILES: [n+]1(cn(cc1)O)[O-]
• Canonical SMILES: [O-][n+]1ccn(c1)O
• InChI: InChI=1S/C3H4N2O2/c6-4-1-2-5(7)3-4/h1-3,6H
• InChIKey: RYPGITDSPOPEKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-1H-imidazol-3-ium-3-olate
• IUPAC Traditional name: 3-hydroxyimidazol-1-ium-1-olate
• Synonyms: 1-hydroxy-1H-imidazole 3-oxide

Database IDs

• PubChem SID: 162217193
• PubChem CID: 193211

CALCULATED PROPERTIES

• Acid pKa: 9.251108
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1651466
• LogD (pH = 7.4): -1.1711202
• Log P: -1.1650592
• Molar Refractivity: 24.6339 cm^3
• Polarizability: 8.360217 Å^3
• Polar Surface Area: 50.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true