3-{8-hydroxy-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl}propanoic acid

• ChemBase ID: 121239
• Molecular Formular: C9H10N4O3
• Molecular Mass: 222.2007
• Monoisotopic Mass: 222.0752902
• SMILES: c12n(nc(c(c1O)CCC(=O)O)C)cnn2
• Canonical SMILES: OC(=O)CCc1c(C)nn2c(c1O)nnc2
• InChI: InChI=1S/C9H10N4O3/c1-5-6(2-3-7(14)15)8(16)9-11-10-4-13(9)12-5/h4,16H,2-3H2,1H3,(H,14,15)
• InChIKey: PEPIJPXPEKSLTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8-hydroxy-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl}propanoic acid
• IUPAC Traditional name: 3-{8-hydroxy-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl}propanoic acid
• Synonyms: 3-(8-hydroxy-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoic acid

Database IDs

• PubChem SID: 162215592
• PubChem CID: 60180390

CALCULATED PROPERTIES

• Acid pKa: 3.403753
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4864502
• LogD (pH = 7.4): -3.977672
• Log P: -0.39735723
• Molar Refractivity: 66.4708 cm^3
• Polarizability: 20.086712 Å^3
• Polar Surface Area: 100.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true