2-iminiumylpropanoate

• ChemBase ID: 3825
• Molecular Formular: C3H5NO2
• Molecular Mass: 87.0773
• Monoisotopic Mass: 87.03202841
• SMILES: CC(=[NH2+])C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(=[NH2+])C
• InChI: InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)
• InChIKey: DUAWRLXHCUAWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iminiumylpropanoate
• IUPAC Traditional name: C3H5NO2
• Synonyms: 2-Iminiopropanoate

Database IDs

• PubChem SID: 160967262; 46508389
• PubChem CID: 5288980

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.104589
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5335288
• LogD (pH = 7.4): -3.1350875
• Log P: -0.42577952
• Molar Refractivity: 42.0988 cm^3
• Polarizability: 7.7588625 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.08
• LOG S: -0.23
• Solubility (Water): 8.35e+01 g/l

DETAILS

DrugBank - DB04212

Drug information: experimental