5-{[4-(trifluoromethoxy)phenyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 95918
• Molecular Formular: C14H8F3N3O4
• Molecular Mass: 339.2262296
• Monoisotopic Mass: 339.04669041
• SMILES: [n+]1(c2c(no1)cc(cc2)C(=O)Nc1ccc(cc1)OC(F)(F)F)[O-]
• Canonical SMILES: O=C(c1ccc2c(c1)no[n+]2[O-])Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C14H8F3N3O4/c15-14(16,17)23-10-4-2-9(3-5-10)18-13(21)8-1-6-12-11(7-8)19-24-20(12)22/h1-7H,(H,18,21)
• InChIKey: WXMBAZZTKKVTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(trifluoromethoxy)phenyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-{[4-(trifluoromethoxy)phenyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 5-{[4-(trifluoromethoxy)anilino]carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD00097444
• PubChem SID: 162082567
• PubChem CID: 2780641

CALCULATED PROPERTIES

• Acid pKa: 11.448922
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8197994
• LogD (pH = 7.4): 3.8197622
• Log P: 3.8198
• Molar Refractivity: 94.039 cm^3
• Polarizability: 28.078728 Å^3
• Polar Surface Area: 89.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true