2-aminoprop-2-enamide

• ChemBase ID: 1769
• Molecular Formular: C3H6N2O
• Molecular Mass: 86.09254
• Monoisotopic Mass: 86.04801282
• SMILES: NC(=C)C(=O)N
• Canonical SMILES: NC(=O)C(=C)N
• InChI: InChI=1S/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6)
• InChIKey: IUMRWGYGZHKZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoprop-2-enamide
• IUPAC Traditional name: 2-aminoprop-2-enamide
• Synonyms: 2-Aminoprop-2-Enamide

Database IDs

• PubChem SID: 46507504; 160965225
• PubChem CID: 3332061

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.273321
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4320155
• LogD (pH = 7.4): -1.4298614
• Log P: -1.4298339
• Molar Refractivity: 22.7385 cm^3
• Polarizability: 8.392259 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.22
• LOG S: 0.45
• Solubility (Water): 2.43e+02 g/l

DETAILS

DrugBank - DB02002

Drug information: experimental