5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 82770
• Molecular Formular: C14H7ClN4O3
• Molecular Mass: 314.68338
• Monoisotopic Mass: 314.02066778
• SMILES: [n+]1(c2c(no1)cc(c1nc(no1)c1ccc(cc1)Cl)cc2)[O-]
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C14H7ClN4O3/c15-10-4-1-8(2-5-10)13-16-14(21-18-13)9-3-6-12-11(7-9)17-22-19(12)20/h1-7H
• InChIKey: ARYSJIVXNUAATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD00097531
• PubChem SID: 162069889
• PubChem CID: 2779066

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3257
• LogD (pH = 7.4): 4.3257
• Log P: 4.3257
• Molar Refractivity: 121.3688 cm^3
• Polarizability: 31.021288 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true