Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50233962

Structure

InChI Key SMLZEERFFKYIJM-UHFFFAOYSA-N
Smiles CNc1c(C(=O)C)c(=O)n(C)c(C)c1
InChI
InChI=1S/C10H14N2O2/c1-6-5-8(11-3)9(7(2)13)10(14)12(6)4/h5,11H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14N2O2
Molecular Weight 194.11
AlogP 0.94
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 51.1
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 84912-08-3
NORMAN SUSDAT
PubChem 16205538
ChemSpider 17333737.0