Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40888309

Structure

InChI Key AWQUQWSGHGKIMK-UHFFFAOYSA-N
Smiles N#CC1CCC=C(C)C1C(=C)C(C)C
InChI
InChI=1/C13H19N/c1-9(2)11(4)13-10(3)6-5-7-12(13)8-14/h6,9,12-13H,4-5,7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19N
Molecular Weight 189.15
AlogP 3.69
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 23.79
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 72928-22-4
NORMAN SUSDAT
PubChem 21125290