6-[(2-phenylhydrazin-1-ylidene)methyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 84186
• Molecular Formular: C13H10N4O2
• Molecular Mass: 254.2441
• Monoisotopic Mass: 254.08037558
• SMILES: [n+]1(c2c(no1)ccc(c2)/C=N/Nc1ccccc1)[O-]
• Canonical SMILES: [O-][n+]1onc2c1cc(/C=N/Nc1ccccc1)cc2
• InChI: InChI=1S/C13H10N4O2/c18-17-13-8-10(6-7-12(13)16-19-17)9-14-15-11-4-2-1-3-5-11/h1-9,15H
• InChIKey: RLKAWHAKDPIYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-phenylhydrazin-1-ylidene)methyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 6-[(2-phenylhydrazin-1-ylidene)methyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 6-(2-phenylcarbohydrazonoyl)-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD00114335
• PubChem SID: 162071302
• PubChem CID: 5783620

CALCULATED PROPERTIES

• Acid pKa: 17.238451
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7662158
• LogD (pH = 7.4): 2.8368666
• Log P: 2.8406
• Molar Refractivity: 93.7569 cm^3
• Polarizability: 26.737453 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true