4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid

• ChemBase ID: 120892
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n1c(onc1C)COc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1onc(n1)C
• InChI: InChI=1S/C11H10N2O4/c1-7-12-10(17-13-7)6-16-9-4-2-8(3-5-9)11(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: JKKJMIJFMZNRCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215245
• PubChem CID: 28781843

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.3966404
• LogD (pH = 7.4): -1.3659215
• Log P: 1.573882
• Molar Refractivity: 58.9575 cm^3
• Polarizability: 21.755037 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.350961
• H Acceptors: 5