Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2069860

Structure

InChI Key ZHMICNLCSJUGKY-UHFFFAOYSA-N
Smiles COCCNc1ccc(NCCOC)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C20H22N2O4/c1-25-11-9-21-15-7-8-16(22-10-12-26-2)18-17(15)19(23)13-5-3-4-6-14(13)20(18)24/h3-8,21-22H,9-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22N2O4
Molecular Weight 354.16
AlogP 2.58
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 76.66
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 63466-98-8
NORMAN SUSDAT
PubChem 99206
ChemSpider 89627.0