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

• ChemBase ID: 16537
• Molecular Formular: C5H5N3O4
• Molecular Mass: 171.1109
• Monoisotopic Mass: 171.02800566
• SMILES: c1(c(non1)C(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nonc1C(=O)O
• InChI: InChI=1S/C5H5N3O4/c1-2(9)6-4-3(5(10)11)7-12-8-4/h1H3,(H,10,11)(H,6,8,9)
• InChIKey: SFFOZUNRRFANMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC Traditional name: 4-acetamido-1,2,5-oxadiazole-3-carboxylic acid
• Synonyms: 4-Acetylamino-furazan-3-carboxylic acid

Database IDs

• MDL Number: MFCD02110858
• PubChem SID: 160979844
• PubChem CID: 1260669

CALCULATED PROPERTIES

• Acid pKa: 3.9190645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4996355
• LogD (pH = 7.4): -3.1161664
• Log P: 0.08769222
• Molar Refractivity: 38.4893 cm^3
• Polarizability: 13.082727 Å^3
• Polar Surface Area: 105.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false