Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40949944

Structure

InChI Key GDEAMEURJBBCOQ-UHFFFAOYSA-N
Smiles CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C=O
InChI
InChI=1S/C11H16N4O3/c1-7-8(2)12-10(15(5)6-16)13-9(7)18-11(17)14(3)4/h6H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16N4O3
Molecular Weight 252.12
AlogP 0.75
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 75.63
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 27218-04-8
NORMAN SUSDAT
PubChem 185602
ChemSpider 161354.0