4-oxo-2-phenyl-4,5,6,7-tetrahydro-2H-1,2,3-benzotriazol-1-ium-1-olate

• ChemBase ID: 120391
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: [n+]1(n(nc2c1CCCC2=O)c1ccccc1)[O-]
• Canonical SMILES: O=C1CCCc2c1nn([n+]2[O-])c1ccccc1
• InChI: InChI=1S/C12H11N3O2/c16-11-8-4-7-10-12(11)13-14(15(10)17)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: YSJIJNJRJOXILV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-2-phenyl-4,5,6,7-tetrahydro-2H-1,2,3-benzotriazol-1-ium-1-olate
• IUPAC Traditional name: 4-oxo-2-phenyl-6,7-dihydro-5H-1,2,3-benzotriazol-1-ium-1-olate
• Synonyms: 4-oxo-2-phenyl-4,5,6,7-tetrahydro-2H-benzo[d][1,2,3]triazole 1-oxide

Database IDs

• PubChem SID: 162214744
• PubChem CID: 791064

CALCULATED PROPERTIES

• Acid pKa: 13.904165
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9881
• LogD (pH = 7.4): 2.9880998
• Log P: 2.9881
• Molar Refractivity: 83.3841 cm^3
• Polarizability: 23.684605 Å^3
• Polar Surface Area: 60.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true