Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G53DC63OCM
EPA CompTox DTXSID50864255

Structure

InChI Key JIGAQXOHSFIRIS-UHFFFAOYSA-N
Smiles COc1ccc(C=Nc2ccnc3cc(OC)c(OC)cc23)cc1OC
InChI
InChI=1S/C20H20N2O4/c1-23-17-6-5-13(9-18(17)24-2)12-22-15-7-8-21-16-11-20(26-4)19(25-3)10-14(15)16/h5-12H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N2O4
Molecular Weight 352.14
AlogP 4.02
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 62.17
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 10351-50-5
NORMAN SUSDAT
FDA SRS G53DC63OCM