Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70186961

Structure

InChI Key WZPCSVBNEQYORT-UHFFFAOYSA-N
Smiles CCOC(=O)c1cn(CC)c2c(ccc(C)n2)c1=O
InChI
InChI=1S/C14H16N2O3/c1-4-16-8-11(14(18)19-5-2)12(17)10-7-6-9(3)15-13(10)16/h6-8H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H16N2O3
Molecular Weight 260.12
AlogP 1.9
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 61.19
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 33331-59-8
NORMAN SUSDAT
PubChem 118457
ChemSpider 105876.0