Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20988770

Structure

InChI Key AMOPLTIGAMSRMW-UHFFFAOYSA-N
Smiles N#CC(C(=O)OC)(C1=CCCCC1)C
InChI
InChI=1/C11H15NO2/c1-11(8-12,10(13)14-2)9-6-4-3-5-7-9/h6H,3-5,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15NO2
Molecular Weight 193.11
AlogP 2.19
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 50.09
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 69016-12-2
NORMAN SUSDAT
PubChem 3017904