6-acetyl-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 83762
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: [n+]1(c2cc(C(=O)C)ccc2no1)[O-]
• Canonical SMILES: [O-][n+]1onc2c1cc(cc2)C(=O)C
• InChI: InChI=1S/C8H6N2O3/c1-5(11)6-2-3-7-8(4-6)10(12)13-9-7/h2-4H,1H3
• InChIKey: WHBBNLSPJOZZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 6-acetyl-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 6-acetyl-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD00179582
• PubChem SID: 162070879
• PubChem CID: 2780891

CALCULATED PROPERTIES

• Acid pKa: 15.7830925
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3899
• LogD (pH = 7.4): 0.3899
• Log P: 0.3899
• Molar Refractivity: 65.838 cm^3
• Polarizability: 17.231796 Å^3
• Polar Surface Area: 68.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true