Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8069066

Structure

InChI Key UXKQGJYFPNFUJY-UHFFFAOYSA-N
Smiles CCC(C)(C)N=NC1(CCCCC1)C#N
InChI
InChI=1S/C12H21N3/c1-4-11(2,3)14-15-12(10-13)8-6-5-7-9-12/h4-9H2,1-3H3/b15-14+

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H21N3
Molecular Weight 207.17
AlogP 3.85
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 48.51
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 55912-19-1
NORMAN SUSDAT
PubChem 91932
ChemSpider 83010.0