Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7069861

Structure

InChI Key COXQBOPCXFTAIX-UHFFFAOYSA-N
Smiles COCCNc1ccc(NCCO)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C19H20N2O4/c1-25-11-9-21-15-7-6-14(20-8-10-22)16-17(15)19(24)13-5-3-2-4-12(13)18(16)23/h2-7,20-22H,8-11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20N2O4
Molecular Weight 340.14
AlogP 1.92
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 87.66
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 63466-99-9
NORMAN SUSDAT
PubChem 113243
ChemSpider 101490.0