2-{[(N'-hydroxycarbamimidoyl)methyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase ID: 81236
• Molecular Formular: C7H9N3O2S
• Molecular Mass: 199.23026
• Monoisotopic Mass: 199.04154754
• SMILES: [n+]1(c(cccc1)SC/C(=N/O)/N)[O-]
• Canonical SMILES: O/N=C(/CSc1cccc[n+]1[O-])\N
• InChI: InChI=1S/C7H9N3O2S/c8-6(9-11)5-13-7-3-1-2-4-10(7)12/h1-4,11H,5H2,(H2,8,9)
• InChIKey: ZDIVUQYMDYFXEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(N'-hydroxycarbamimidoyl)methyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-{[(N'-hydroxycarbamimidoyl)methyl]sulfanyl}pyridin-1-ium-1-olate
• Synonyms: 2-[(2-amino-2-hydroxyiminoethyl)thio]pyridinium-1-olate

Database IDs

• MDL Number: MFCD00829892
• PubChem SID: 162068355
• PubChem CID: 9582146

CALCULATED PROPERTIES

• Acid pKa: 9.883355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8753674
• LogD (pH = 7.4): -0.8452046
• Log P: -0.8431352
• Molar Refractivity: 51.5695 cm^3
• Polarizability: 19.253834 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true