Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30232938

Structure

InChI Key DFAXRJSIQCUYIO-UHFFFAOYSA-N
Smiles CNc1nc(NC2CCCC2)nc(Cl)n1
InChI
InChI=1S/C9H14ClN5/c1-11-8-13-7(10)14-9(15-8)12-6-4-2-3-5-6/h6H,2-5H2,1H3,(H2,11,12,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14Cl1N5
Molecular Weight 227.09
AlogP 0.77
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 69.19
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 84041-64-5
NORMAN SUSDAT
PubChem 11970767
ChemSpider 10144149.0