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

• ChemBase ID: 82789
• Molecular Formular: C13H9ClN4O3
• Molecular Mass: 304.68856
• Monoisotopic Mass: 304.03631785
• SMILES: [n+]1(c2c(no1)cc(cc2)NC(=O)Nc1ccc(cc1)Cl)[O-]
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)Nc1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C13H9ClN4O3/c14-8-1-3-9(4-2-8)15-13(19)16-10-5-6-12-11(7-10)17-21-18(12)20/h1-7H,(H2,15,16,19)
• InChIKey: RROGFXMRQACMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00097454
• PubChem SID: 162069908
• PubChem CID: 2779095

CALCULATED PROPERTIES

• Acid pKa: 11.275944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0584993
• LogD (pH = 7.4): 3.0584435
• Log P: 3.0585
• Molar Refractivity: 100.2348 cm^3
• Polarizability: 29.141832 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true