Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2070550

Structure

InChI Key XWIBNOGPNKMAPE-UHFFFAOYSA-N
Smiles OCCCNc1ccc(NCCO)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C19H20N2O4/c22-10-3-8-20-14-6-7-15(21-9-11-23)17-16(14)18(24)12-4-1-2-5-13(12)19(17)25/h1-2,4-7,20-23H,3,8-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20N2O4
Molecular Weight 340.14
AlogP 1.66
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 98.66
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 67674-26-4
NORMAN SUSDAT
PubChem 105526
ChemSpider 95161.0