Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00159249

Structure

InChI Key GRDXZRWCQWDLPG-UHFFFAOYSA-N
Smiles Cn1c(C)cc(=O)n(C)c1=O
InChI
InChI=1S/C7H10N2O2/c1-5-4-6(10)9(3)7(11)8(5)2/h4H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10N2O2
Molecular Weight 154.07
AlogP -0.61
Hydrogen Bond Acceptor 4.0
Polar Surface Area 44.0
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 13509-52-9
NORMAN SUSDAT
PubChem 26075
ChemSpider 24289.0