Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40951648

Structure

InChI Key UQWSXHNINZRCTC-UHFFFAOYSA-N
Smiles N#CC1=CC=C(OC(=O)CCC)C=C1
InChI
InChI=1/C11H11NO2/c1-2-3-11(13)14-10-6-4-9(8-12)5-7-10/h4-7H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11NO2
Molecular Weight 189.08
AlogP 2.26
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 50.09
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 29052-10-6
NORMAN SUSDAT
PubChem 120119