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

• ChemBase ID: 120746
• Molecular Formular: C11H7F3N2O3
• Molecular Mass: 272.1800896
• Monoisotopic Mass: 272.04087675
• SMILES: n1c(noc1CCC(=O)O)c1cc(c(c(c1)F)F)F
• Canonical SMILES: OC(=O)CCc1onc(n1)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C11H7F3N2O3/c12-6-3-5(4-7(13)10(6)14)11-15-8(19-16-11)1-2-9(17)18/h3-4H,1-2H2,(H,17,18)
• InChIKey: XAHZKBPYHAZUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215099
• PubChem CID: 56828424

CALCULATED PROPERTIES

• Acid pKa: 3.7746212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8680471
• LogD (pH = 7.4): -0.7112551
• Log P: 2.595645
• Molar Refractivity: 68.0684 cm^3
• Polarizability: 21.22847 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true