(2S)-3-methyl-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanoic acid

• ChemBase ID: 122005
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: n1(nnc2c(c1=O)cccc2)[C@H](C(=O)O)C(C)C
• Canonical SMILES: CC([C@H](n1nnc2c(c1=O)cccc2)C(=O)O)C
• InChI: InChI=1S/C12H13N3O3/c1-7(2)10(12(17)18)15-11(16)8-5-3-4-6-9(8)13-14-15/h3-7,10H,1-2H3,(H,17,18)/t10-/m0/s1
• InChIKey: CIDCLWSSRNYIAH-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216358
• PubChem CID: 7061918

CALCULATED PROPERTIES

• Acid pKa: 3.1712394
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6426405
• LogD (pH = 7.4): -0.5034628
• Log P: 2.946903
• Molar Refractivity: 67.6519 cm^3
• Polarizability: 23.900051 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true