Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0069208

Structure

InChI Key GQCWLVKRYZIQBN-UHFFFAOYSA-N
Smiles CCOC(=O)c1ccc(NC=Nc2ccc(cc2)C(=O)OCC)cc1
InChI
InChI=1S/C19H20N2O4/c1-3-24-18(22)14-5-9-16(10-6-14)20-13-21-17-11-7-15(8-12-17)19(23)25-4-2/h5-13H,3-4H2,1-2H3,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20N2O4
Molecular Weight 340.14
AlogP 3.81
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 76.99
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 57834-50-1
NORMAN SUSDAT
PubChem 93818
ChemSpider 84681.0