6-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)hexanoic acid

• ChemBase ID: 122003
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: n1n(c(=O)c2c(n1)cccc2)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C13H15N3O3/c17-12(18)8-2-1-5-9-16-13(19)10-6-3-4-7-11(10)14-15-16/h3-4,6-7H,1-2,5,8-9H2,(H,17,18)
• InChIKey: FEMXSJNETLFRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)hexanoic acid
• IUPAC Traditional name: 6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoic acid
• Synonyms: 6-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)hexanoic acid

Database IDs

• PubChem SID: 162216356
• PubChem CID: 7061912

CALCULATED PROPERTIES

• Acid pKa: 3.648164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0565816
• LogD (pH = 7.4): -0.4201644
• Log P: 2.9054549
• Molar Refractivity: 72.8188 cm^3
• Polarizability: 25.727072 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true