2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid

• ChemBase ID: 312240
• Molecular Formular: C15H10N2O3
• Molecular Mass: 266.2515
• Monoisotopic Mass: 266.06914219
• SMILES: n1c(onc1c1ccccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H10N2O3/c18-15(19)12-9-5-4-8-11(12)14-16-13(17-20-14)10-6-2-1-3-7-10/h1-9H,(H,18,19)
• InChIKey: LQGDDSTWIZEWAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid
• IUPAC Traditional name: 2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid
• Synonyms: 2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid

Database IDs

• CAS Number: 60510-51-2
• MDL Number: MFCD08691867

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2647915
• LogD (pH = 7.4): 0.23849331
• Log P: 3.7724216
• Molar Refractivity: 94.443 cm^3
• Polarizability: 28.323164 Å^3
• Polar Surface Area: 76.22 Å^2