Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20186072

Structure

InChI Key UTRAUCDSVCDVIW-UHFFFAOYSA-N
Smiles CCCc1c(C)nc(C)cn1
InChI
InChI=1S/C9H14N2/c1-4-5-9-8(3)11-7(2)6-10-9/h6H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14N2
Molecular Weight 150.12
AlogP 2.05
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 25.78
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 32350-16-6
NORMAN SUSDAT
PubChem 122594
ChemSpider 109302.0