5-methyl-1,2,3-oxadiazole-4-carboxylic acid

• ChemBase ID: 90948
• Molecular Formular: C4H4N2O3
• Molecular Mass: 128.08616
• Monoisotopic Mass: 128.022192
• SMILES: n1nc(c(o1)C)C(=O)O
• Canonical SMILES: Cc1onnc1C(=O)O
• InChI: InChI=1S/C4H4N2O3/c1-2-3(4(7)8)5-6-9-2/h1H3,(H,7,8)
• InChIKey: PFUSBSVMWUIMFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2,3-oxadiazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-1,2,3-oxadiazole-4-carboxylic acid
• Synonyms: 5-Methyl-1,2,3-oxadiazole-4-carboxylic acid 97%

Database IDs

• MDL Number: MFCD08235225
• PubChem SID: 162077652
• PubChem CID: 26967294

CALCULATED PROPERTIES

• Acid pKa: 3.5850115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7099112
• LogD (pH = 7.4): -3.1483042
• Log P: 0.19990993
• Molar Refractivity: 27.8909 cm^3
• Polarizability: 9.847317 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true