Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5067059

Structure

InChI Key QKNQPCLQRXMWJO-UHFFFAOYSA-N
Smiles CC(C)(C)N=NC1(CCCCC1)C#N
InChI
InChI=1S/C11H19N3/c1-10(2,3)13-14-11(9-12)7-5-4-6-8-11/h4-8H2,1-3H3/b14-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H19N3
Molecular Weight 193.16
AlogP 3.46
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 48.51
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 25149-47-7
NORMAN SUSDAT
PubChem 91298
ChemSpider 82445.0