3-[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

• ChemBase ID: 121186
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: c1(nc(on1)CCC(=O)O)c1ncccc1C
• Canonical SMILES: OC(=O)CCc1onc(n1)c1ncccc1C
• InChI: InChI=1S/C11H11N3O3/c1-7-3-2-6-12-10(7)11-13-8(17-14-11)4-5-9(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
• InChIKey: GUSSGZSCPQUCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
• Synonyms: 3-(3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl)propanoic acid

Database IDs

• PubChem SID: 162215539
• PubChem CID: 60181219

CALCULATED PROPERTIES

• Acid pKa: 4.27217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.55696356
• LogD (pH = 7.4): -1.1917886
• Log P: 1.8078858
• Molar Refractivity: 69.9315 cm^3
• Polarizability: 22.692446 Å^3
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true