Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20233717

Structure

InChI Key AMEQGMVFTOUTHW-UHFFFAOYSA-N
Smiles Nc1nc(NC2CCCC2)nc(Cl)n1
InChI
InChI=1S/C8H12ClN5/c9-6-12-7(10)14-8(13-6)11-5-3-1-2-4-5/h5H,1-4H2,(H3,10,11,12,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12Cl1N5
Molecular Weight 213.08
AlogP 0.71
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 80.68
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 84712-72-1
NORMAN SUSDAT
PubChem 11970858
ChemSpider 10144239.0