3-{6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanoic acid

• ChemBase ID: 120886
• Molecular Formular: C9H10N4O3
• Molecular Mass: 222.2007
• Monoisotopic Mass: 222.0752902
• SMILES: n12c(nnc2CCC(=O)O)ccc(n1)OC
• Canonical SMILES: COc1ccc2n(n1)c(CCC(=O)O)nn2
• InChI: InChI=1S/C9H10N4O3/c1-16-8-4-2-6-10-11-7(13(6)12-8)3-5-9(14)15/h2,4H,3,5H2,1H3,(H,14,15)
• InChIKey: ZYWNQAZDLIXYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanoic acid
• IUPAC Traditional name: 3-{6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanoic acid
• Synonyms: 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid

Database IDs

• PubChem SID: 162215239
• PubChem CID: 56761632

CALCULATED PROPERTIES

• Acid pKa: 3.3940718
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.021
• LogD (pH = 7.4): -3.3284628
• Log P: 0.0772347
• Molar Refractivity: 66.1005 cm^3
• Polarizability: 20.225828 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true