Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20992110

Structure

InChI Key XJZQHHIPUDRJGJ-UHFFFAOYSA-N
Smiles O=C1C=C(CCC1)C2C(=O)N(C)CCCC2
InChI
InChI=1/C13H19NO2/c1-14-8-3-2-7-12(13(14)16)10-5-4-6-11(15)9-10/h9,12H,2-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19NO2
Molecular Weight 221.14
AlogP 1.92
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 37.38
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 71556-70-2
NORMAN SUSDAT
PubChem 11970583