Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10198780

Structure

InChI Key QKCRGKWVRITBFH-UHFFFAOYSA-N
Smiles CCc1nc(C)cn1CCc1nc(N)nc(N)n1
InChI
InChI=1S/C11H17N7/c1-3-9-14-7(2)6-18(9)5-4-8-15-10(12)17-11(13)16-8/h6H,3-5H2,1-2H3,(H4,12,13,15,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17N7
Molecular Weight 247.15
AlogP 0.01
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 109.99
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 50729-78-7
NORMAN SUSDAT
PubChem 6452249
ChemSpider 4954688.0