Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50233720

Structure

InChI Key XWFNWQAZWHPBNA-UHFFFAOYSA-N
Smiles CC(C)Nc1nc(NC2CCCC2)nc(Cl)n1
InChI
InChI=1S/C11H18ClN5/c1-7(2)13-10-15-9(12)16-11(17-10)14-8-5-3-4-6-8/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18Cl1N5
Molecular Weight 255.13
AlogP 1.54
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 69.19
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 84712-76-5
NORMAN SUSDAT
PubChem 11970862
ChemSpider 10144243.0