N-[(1E)-amino(4-amino-1,2,5-oxadiazol-3-yl)methylidene]acetamide

• ChemBase ID: 121811
• Molecular Formular: C5H7N5O2
• Molecular Mass: 169.14138
• Monoisotopic Mass: 169.05997449
• SMILES: c1(/C(=N\C(=O)C)/N)c(non1)N
• Canonical SMILES: CC(=O)/N=C(\c1nonc1N)/N
• InChI: InChI=1S/C5H7N5O2/c1-2(11)8-4(6)3-5(7)10-12-9-3/h1H3,(H2,7,10)(H2,6,8,11)
• InChIKey: SCJWBQNKFGEKED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-amino(4-amino-1,2,5-oxadiazol-3-yl)methylidene]acetamide
• IUPAC Traditional name: N-[(1E)-amino(4-amino-1,2,5-oxadiazol-3-yl)methylidene]acetamide
• Synonyms: (E)-N-(amino(4-amino-1,2,5-oxadiazol-3-yl)methylene)acetamide

Database IDs

• PubChem SID: 162216164
• PubChem CID: 1913294

CALCULATED PROPERTIES

• Acid pKa: 13.585918
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8295538
• LogD (pH = 7.4): -1.8295538
• Log P: -1.8295536
• Molar Refractivity: 41.694 cm^3
• Polarizability: 14.260917 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true