Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9AP4G7UGQZ
EPA CompTox DTXSID80909724

Structure

InChI Key QDSPSYXUNKKWMN-UHFFFAOYSA-N
Smiles N1=C(C=C)NCC1
InChI
InChI=1/C5H8N2/c1-2-5-6-3-4-7-5/h2H,1,3-4H2,(H,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8N2
Molecular Weight 96.07
AlogP 0.17
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 24.39
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 10577-96-5
NORMAN SUSDAT
FDA SRS 9AP4G7UGQZ
PubChem 82736