Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20865552

Structure

InChI Key GTKRZJVAXAQBMB-UHFFFAOYSA-N
Smiles CNc1nc(C)c(C)c(OC(=O)N(C)C)n1
InChI
InChI=1S/C10H16N4O2/c1-6-7(2)12-9(11-3)13-8(6)16-10(15)14(4)5/h1-5H3,(H,11,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16N4O2
Molecular Weight 224.13
AlogP 0.62
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 70.58
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 30614-22-3
NORMAN SUSDAT
PubChem 93139
ChemSpider 84084.0