Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4YL9C5FC37
EPA CompTox DTXSID20198630

Structure

InChI Key NETAIQQWYLQFTM-UHFFFAOYSA-N
Smiles CC(=C)CCCC#N
InChI
InChI=1S/C7H11N/c1-7(2)5-3-4-6-8/h1,3-5H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11N1
Molecular Weight 109.09
AlogP 2.26
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 23.79
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 50592-60-4
NORMAN SUSDAT
FDA SRS 4YL9C5FC37
PubChem 3016530
ChemSpider 2284464.0