5-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 95921
• Molecular Formular: C14H9F3N4O3
• Molecular Mass: 338.2414696
• Monoisotopic Mass: 338.06267483
• SMILES: [n+]1(c2c(no1)cc(cc2)NC(=O)Nc1cccc(c1)C(F)(F)F)[O-]
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)Nc1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C14H9F3N4O3/c15-14(16,17)8-2-1-3-9(6-8)18-13(22)19-10-4-5-12-11(7-10)20-24-21(12)23/h1-7H,(H2,18,19,22)
• InChIKey: WQISTHXFVMIAKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 5-({[3-(trifluoromethyl)anilino]carbonyl}amino)-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD00179162
• PubChem SID: 162082570
• PubChem CID: 2780647

CALCULATED PROPERTIES

• Acid pKa: 11.229646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4232993
• LogD (pH = 7.4): 3.4232373
• Log P: 3.4233
• Molar Refractivity: 101.4037 cm^3
• Polarizability: 28.477459 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true