Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10450052

Structure

InChI Key MRYZGCDTKUSBFA-UHFFFAOYSA-N
Smiles CCOC(=O)CC1(CCCCC1)C#N
InChI
InChI=1S/C11H17NO2/c1-2-14-10(13)8-11(9-12)6-4-3-5-7-11/h2-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17N1O2
Molecular Weight 195.13
AlogP 2.41
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 133481-10-4
NORMAN SUSDAT
PubChem 10965422
ChemSpider 9140633.0