2-oxopropanamide

• ChemBase ID: 3242
• Molecular Formular: C3H5NO2
• Molecular Mass: 87.0773
• Monoisotopic Mass: 87.03202841
• SMILES: CC(=O)C(=O)N
• Canonical SMILES: NC(=O)C(=O)C
• InChI: InChI=1S/C3H5NO2/c1-2(5)3(4)6/h1H3,(H2,4,6)
• InChIKey: FPOLWERNILTNDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxopropanamide
• IUPAC Traditional name: pyruvamide
• Synonyms: Pyruvamide

Database IDs

• PubChem SID: 160966684; 46506818
• PubChem CID: 79088

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.775173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.74106866
• LogD (pH = 7.4): -0.7410685
• Log P: -0.74106866
• Molar Refractivity: 19.8119 cm^3
• Polarizability: 7.6377726 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.13
• LOG S: 0.28
• Solubility (Water): 1.65e+02 g/l

DETAILS

DrugBank - DB03578

Drug information: experimental