Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50230835

Structure

InChI Key PUWGZJVZERGZMD-UHFFFAOYSA-N
Smiles CCCCCCC(=O)C#N
InChI
InChI=1S/C8H13NO/c1-2-3-4-5-6-8(10)7-9/h2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13N1O1
Molecular Weight 139.1
AlogP 2.05
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 40.86
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 80997-84-8
NORMAN SUSDAT
PubChem 2724122
ChemSpider 2006281.0