Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60864589

Structure

InChI Key YYJOTFQPYNOYAB-UHFFFAOYSA-N
Smiles CC1=CCC(CC#N)C1(C)C
InChI
InChI=1S/C10H15N/c1-8-4-5-9(6-7-11)10(8,2)3/h4,9H,5-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H15N1
Molecular Weight 149.12
AlogP 2.89
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 23.79
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 15373-31-6
NORMAN SUSDAT
PubChem 85833
ChemSpider 77421.0