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

• ChemBase ID: 120891
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n1c(onc1C)COc1cc(C(=O)O)ccc1
• Canonical SMILES: Cc1noc(n1)COc1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O4/c1-7-12-10(17-13-7)6-16-9-4-2-3-8(5-9)11(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: APLUCKKOWGIGJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215244
• PubChem CID: 28781862

CALCULATED PROPERTIES

• Acid pKa: 3.8363724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09396394
• LogD (pH = 7.4): -1.7022846
• Log P: 1.573882
• Molar Refractivity: 58.9575 cm^3
• Polarizability: 21.755533 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true