Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GK8CPR334A
EPA CompTox DTXSID10233721

Structure

InChI Key LSBYYJMCRRFQRA-UHFFFAOYSA-N
Smiles CCNc1nc(Cl)nc(NC2CCCCC2)n1
InChI
InChI=1S/C11H18ClN5/c1-2-13-10-15-9(12)16-11(17-10)14-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,13,14,15,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18Cl1N5
Molecular Weight 255.13
AlogP 1.55
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 84712-77-6
NORMAN SUSDAT
FDA SRS GK8CPR334A
PubChem 158453
ChemSpider 139394.0