3-{4-oxo-4H-pyrido[2,1-c][1,2,4]triazin-3-yl}propanoic acid

• ChemBase ID: 121308
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: n12c(=O)c(nnc1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nnc2n(c1=O)cccc2
• InChI: InChI=1S/C10H9N3O3/c14-9(15)5-4-7-10(16)13-6-2-1-3-8(13)12-11-7/h1-3,6H,4-5H2,(H,14,15)
• InChIKey: QPFJKTFPFHCEHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-oxo-4H-pyrido[2,1-c][1,2,4]triazin-3-yl}propanoic acid
• IUPAC Traditional name: 3-{4-oxopyrido[2,1-c][1,2,4]triazin-3-yl}propanoic acid
• Synonyms: 3-(4-oxo-4H-pyrido[2,1-c][1,2,4]triazin-3-yl)propanoic acid

Database IDs

• PubChem SID: 162215661
• PubChem CID: 71308098

CALCULATED PROPERTIES

• Acid pKa: 4.0570498
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4986439
• LogD (pH = 7.4): -3.169291
• Log P: -0.043852057
• Molar Refractivity: 56.3647 cm^3
• Polarizability: 20.48768 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true