5-[({[amino(pyrazin-2-yl)methylidene]amino}oxy)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 82772
• Molecular Formular: C12H8N6O4
• Molecular Mass: 300.22972
• Monoisotopic Mass: 300.06070277
• SMILES: [n+]1(c2c(no1)cc(cc2)C(=O)O/N=C(/c1nccnc1)\N)[O-]
• Canonical SMILES: O=C(c1ccc2c(c1)no[n+]2[O-])O/N=C(/c1cnccn1)\N
• InChI: InChI=1S/C12H8N6O4/c13-11(9-6-14-3-4-15-9)17-21-12(19)7-1-2-10-8(5-7)16-22-18(10)20/h1-6H,(H2,13,17)
• InChIKey: RJFVAGJUVAFUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[amino(pyrazin-2-yl)methylidene]amino}oxy)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-[({[amino(pyrazin-2-yl)methylidene]amino}oxy)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 5-[({[amino(pyrazin-2-yl)methylidene]amino}oxy)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD00097536
• PubChem SID: 162069891
• PubChem CID: 9582235

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.45049876
• LogD (pH = 7.4): 0.45049998
• Log P: 0.4505
• Molar Refractivity: 93.5936 cm^3
• Polarizability: 27.675554 Å^3
• Polar Surface Area: 141.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true