4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

• ChemBase ID: 312677
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(nc(on1)CCCC(=O)O)c1c(C)cccc1
• Canonical SMILES: OC(=O)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C13H14N2O3/c1-9-5-2-3-6-10(9)13-14-11(18-15-13)7-4-8-12(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)
• InChIKey: KZSCBMYTAQFLFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 889947-69-7
• MDL Number: MFCD08133400

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8835486
• LogD (pH = 7.4): 0.12336211
• Log P: 3.074779
• Molar Refractivity: 77.0614 cm^3
• Polarizability: 25.372969 Å^3
• Polar Surface Area: 76.22 Å^2