Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key WNNNWFKQCKFSDK-UHFFFAOYSA-N
Smiles O=C(O)C(N)CC=C
InChI
InChI=1/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9NO2
Molecular Weight 115.06
AlogP -0.03
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 63.32
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 7685-44-1
NORMAN SUSDAT