N-{4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl}acetamide

• ChemBase ID: 122313
• Molecular Formular: C14H10ClN5O4
• Molecular Mass: 347.7133
• Monoisotopic Mass: 347.04213151
• SMILES: c12c(c(cc(c1non2)Cl)Nc1ccc(NC(=O)C)cc1)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Nc1ccc(cc1)Nc1cc(Cl)c2c(c1[N+](=O)[O-])non2
• InChI: InChI=1S/C14H10ClN5O4/c1-7(21)16-8-2-4-9(5-3-8)17-11-6-10(15)12-13(19-24-18-12)14(11)20(22)23/h2-6,17H,1H3,(H,16,21)
• InChIKey: GYZSEDZGVKTOGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl}acetamide
• Synonyms: N-(4-((7-chloro-4-nitrobenzo[c][1,2,5]oxadiazol-5-yl)amino)phenyl)acetamide

Database IDs

• PubChem SID: 162216666
• PubChem CID: 3153579

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.8449335
• LogD (pH = 7.4): 3.8449335
• Log P: 3.8449335
• Molar Refractivity: 87.6135 cm^3
• Polarizability: 32.48276 Å^3
• Polar Surface Area: 125.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.140712