Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 29J330V3XV
EPA CompTox DTXSID90904523

Structure

InChI Key DFSWDEZKTHQJQU-UHFFFAOYSA-N
Smiles COC1=C(OC)C2=C(C)NC(=O)N=C2C=C1
InChI
InChI=1S/C11H12N2O3/c1-6-9-7(13-11(14)12-6)4-5-8(15-2)10(9)16-3/h4-5,9H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12N2O3
Molecular Weight 220.08
AlogP 1.71
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 60.25
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 92210-43-0
NORMAN SUSDAT
FDA SRS 29J330V3XV