Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80887831

Structure

InChI Key ZGHAFKNVPNLOPO-UHFFFAOYSA-N
Smiles N#CC=CCC1CC=C(C)C1(C)C
InChI
InChI=1/C12H17N/c1-10-7-8-11(12(10,2)3)6-4-5-9-13/h4-5,7,11H,6,8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17N
Molecular Weight 175.14
AlogP 3.45
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 23.79
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 71042-97-2
NORMAN SUSDAT
PubChem 116731