Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80211278

Structure

InChI Key MADOTEZDMNLKFB-UHFFFAOYSA-N
Smiles CC(C)C1CCC(CC#N)CC1
InChI
InChI=1S/C11H19N/c1-9(2)11-5-3-10(4-6-11)7-8-12/h9-11H,3-7H2,1-2H3/t10-,11-

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H19N1
Molecular Weight 165.15
AlogP 3.36
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 23.79
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 62221-15-2
NORMAN SUSDAT
PubChem 6454365
ChemSpider 4956688.0