potassium N-hydroxy-N'-oxidopropanediamide

• ChemBase ID: 81146
• Molecular Formular: C3H5KN2O4
• Molecular Mass: 172.1811
• Monoisotopic Mass: 171.98863833
• SMILES: N(C(=O)CC(=O)NO)[O-].[K+]
• Canonical SMILES: [O-]NC(=O)CC(=O)NO.[K+]
• InChI: InChI=1S/C3H5N2O4.K/c6-2(4-8)1-3(7)5-9;/h1H2,(H3-,4,5,6,7,8,9);/q-1;+1
• InChIKey: RLPJKOZSKWQUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium N-hydroxy-N'-oxidopropanediamide
• IUPAC Traditional name: potassium ion N-hydroxy-N'-oxidopropanediamide
• Synonyms: potassium 1-(hydroxyamino)-3-(oxidoamino)-1,3-dioxopropane

Database IDs

• CAS Number: 18872-90-7
• MDL Number: MFCD00052464
• PubChem SID: 162068265
• PubChem CID: 23681908

CALCULATED PROPERTIES

• Acid pKa: 8.512756
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9517856
• LogD (pH = 7.4): -1.9839896
• Log P: -1.951366
• Molar Refractivity: 25.0397 cm^3
• Polarizability: 9.997068 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true