Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90229142

Structure

InChI Key BOFRFKAQZXMADZ-UHFFFAOYSA-N
Smiles Nc1nc(NC2CCCCC2)nc(Cl)n1
InChI
InChI=1S/C9H14ClN5/c10-7-13-8(11)15-9(14-7)12-6-4-2-1-3-5-6/h6H,1-5H2,(H3,11,12,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14Cl1N5
Molecular Weight 227.09
AlogP 1.1
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 80.68
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 78532-50-0
NORMAN SUSDAT
PubChem 11970651
ChemSpider 10144034.0