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

• ChemBase ID: 82498
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: [n+]1(c2c(no1)cc(cc2)C(=O)C)[O-]
• Canonical SMILES: CC(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C8H6N2O3/c1-5(11)6-2-3-8-7(4-6)9-13-10(8)12/h2-4H,1H3
• InChIKey: HHYPFBWYOYSVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-acetyl-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 5-acetyl-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD00662059
• PubChem SID: 162069617
• PubChem CID: 2778655

CALCULATED PROPERTIES

• Acid pKa: 15.786869
• 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: 17.23146 Å^3
• Polar Surface Area: 68.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true