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

Structure

InChI Key NDSGYISHJWHEDC-UHFFFAOYSA-N
Smiles [NH3+]C=CC#N.OC(=O)C=C
InChI
InChI=1S/C3H4N2/c4-2-1-3-5/h2,4H,1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H4N2
Molecular Weight 68.04
AlogP 0.55
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 47.64
Heavy Atoms 5.0

Cross References

Resources Reference
CAS NUMBER 37809-64-6
NORMAN SUSDAT