5-[(pyridin-3-yloxy)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 82779
• Molecular Formular: C12H7N3O4
• Molecular Mass: 257.20168
• Monoisotopic Mass: 257.04365572
• SMILES: [n+]1(c2c(no1)cc(cc2)C(=O)Oc1cnccc1)[O-]
• Canonical SMILES: O=C(c1ccc2c(c1)no[n+]2[O-])Oc1cccnc1
• InChI: InChI=1S/C12H7N3O4/c16-12(18-9-2-1-5-13-7-9)8-3-4-11-10(6-8)14-19-15(11)17/h1-7H
• InChIKey: SCSBTSSYVLBCJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(pyridin-3-yloxy)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-[(pyridin-3-yloxy)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 5-[(3-pyridyloxy)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD00097526
• PubChem SID: 162069898
• PubChem CID: 2779077

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5899403
• LogD (pH = 7.4): 1.5986872
• Log P: 1.5988
• Molar Refractivity: 85.0812 cm^3
• Polarizability: 24.769163 Å^3
• Polar Surface Area: 90.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true