3-benzamido-7-chloro-1,2,4-benzotriazin-1-ium-1-olate

• ChemBase ID: 83222
• Molecular Formular: C14H9ClN4O2
• Molecular Mass: 300.69986
• Monoisotopic Mass: 300.04140323
• SMILES: [n+]1(nc(nc2c1cc(cc2)Cl)NC(=O)c1ccccc1)[O-]
• Canonical SMILES: Clc1ccc2c(c1)[n+]([O-])nc(n2)NC(=O)c1ccccc1
• InChI: InChI=1S/C14H9ClN4O2/c15-10-6-7-11-12(8-10)19(21)18-14(16-11)17-13(20)9-4-2-1-3-5-9/h1-8H,(H,16,17,18,20)
• InChIKey: LNQULVMMWBHQKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzamido-7-chloro-1,2,4-benzotriazin-1-ium-1-olate
• IUPAC Traditional name: 3-benzamido-7-chloro-1,2,4-benzotriazin-1-ium-1-olate
• Synonyms: 3-(benzoylamino)-7-chloro-1,2,4-benzotriazin-1-ium-1-olate

Database IDs

• MDL Number: MFCD00112847
• PubChem SID: 162070341
• PubChem CID: 2779889

CALCULATED PROPERTIES

• Acid pKa: 7.928573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.827285
• LogD (pH = 7.4): 2.7225444
• Log P: 2.8288202
• Molar Refractivity: 90.6139 cm^3
• Polarizability: 30.155838 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true