4-[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 122006
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: n1(nnc2c(c1=O)cccc2)CC1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCC(CC1)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C15H17N3O3/c19-14-12-3-1-2-4-13(12)16-17-18(14)9-10-5-7-11(8-6-10)15(20)21/h1-4,10-11H,5-9H2,(H,20,21)
• InChIKey: TWQKNZCDGPEWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxylic acid
• Synonyms: 4-((4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)methyl)cyclohexanecarboxylic acid

Database IDs

• PubChem SID: 162216359
• PubChem CID: 7061922

CALCULATED PROPERTIES

• Acid pKa: 3.6864967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5378363
• LogD (pH = 7.4): 0.03882484
• Log P: 3.349688
• Molar Refractivity: 80.0627 cm^3
• Polarizability: 28.672392 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true