3-(N'-hydroxycarbamimidoyl)pyridin-1-ium-1-olate

• ChemBase ID: 86659
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: [n+]1(cccc(c1)/C(=N/O)/N)[O-]
• Canonical SMILES: O/N=C(/c1ccc[n+](c1)[O-])\N
• InChI: InChI=1S/C6H7N3O2/c7-6(8-10)5-2-1-3-9(11)4-5/h1-4,10H,(H2,7,8)
• InChIKey: QRGUYOXSVWPAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(N'-hydroxycarbamimidoyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-(N'-hydroxycarbamimidoyl)pyridin-1-ium-1-olate
• Synonyms: 3-[amino(hydroxyimino)methyl]pyridinium-1-olate

Database IDs

• MDL Number: MFCD00208778
• PubChem SID: 162073775
• PubChem CID: 9583114

CALCULATED PROPERTIES

• Acid pKa: 10.133272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5885297
• LogD (pH = 7.4): -1.588112
• Log P: -1.5872968
• Molar Refractivity: 40.6128 cm^3
• Polarizability: 14.346914 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true