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

• ChemBase ID: 16553
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: c1(c(NC(=O)CC)non1)C(=O)O
• Canonical SMILES: CCC(=O)Nc1nonc1C(=O)O
• InChI: InChI=1S/C6H7N3O4/c1-2-3(10)7-5-4(6(11)12)8-13-9-5/h2H2,1H3,(H,11,12)(H,7,9,10)
• InChIKey: LOKOBMSWDMCGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02646950
• PubChem SID: 160979860
• PubChem CID: 3142694

CALCULATED PROPERTIES

• Acid pKa: 3.919057
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7991072
• LogD (pH = 7.4): -2.415652
• Log P: 0.7882281
• Molar Refractivity: 43.1162 cm^3
• Polarizability: 14.863688 Å^3
• Polar Surface Area: 105.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false