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

Structure

InChI Key KRFUZADFDPVFRO-FNORWQNLSA-N
Smiles CC1=C(/C=C/C#N)C(C)(C)CCC1
InChI
InChI=1S/C12H17N/c1-10-6-4-8-12(2,3)11(10)7-5-9-13/h5,7H,4,6,8H2,1-3H3/b7-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17N1
Molecular Weight 175.14
AlogP 3.59
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 23.79
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 72214-33-6
NORMAN SUSDAT
PubChem 6441349
ChemSpider 4945528.0