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

Structure

InChI Key UVCNAVLTBHCWPP-UHFFFAOYSA-N
Smiles COC(=O)C(=CN(C)C)n1ccnn1
InChI
InChI=1S/C8H12N4O2/c1-11(2)6-7(8(13)14-3)12-5-4-9-10-12/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12N4O2
Molecular Weight 196.1
AlogP -0.19
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 60.25
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 1021869-28-2
NORMAN SUSDAT
PubChem 69669700
ChemSpider 32742279.0