bis(4-amino-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazol-2-ium-2-olate

• ChemBase ID: 35179
• Molecular Formular: C6H4N8O4
• Molecular Mass: 252.14716
• Monoisotopic Mass: 252.03555065
• SMILES: c1(c([n+](on1)[O-])c1c(non1)N)c1c(non1)N
• Canonical SMILES: Nc1nonc1c1[n+]([O-])onc1c1nonc1N
• InChI: InChI=1S/C6H4N8O4/c7-5-2(9-16-12-5)1-4(14(15)18-11-1)3-6(8)13-17-10-3/h(H2,7,12)(H2,8,13)
• InChIKey: QWYCOYVXFGGHNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-amino-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazol-2-ium-2-olate
• IUPAC Traditional name: bis(4-amino-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazol-2-ium-2-olate
• Synonyms: 4-[4-(4-Amino-1,2,5-oxadiazol-3-yl)-2-oxido-1,2,5-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine

Database IDs

• MDL Number: MFCD00443801
• PubChem SID: 160998486
• PubChem CID: 394430

CALCULATED PROPERTIES

• Acid pKa: 13.344091
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.60040003
• LogD (pH = 7.4): -0.6004005
• Log P: -0.6004
• Molar Refractivity: 79.2824 cm^3
• Polarizability: 20.742426 Å^3
• Polar Surface Area: 181.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false