Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20193100

Structure

InChI Key COLYZJTVSVOCJZ-UHFFFAOYSA-N
Smiles CCOC(=O)c1cn(CC)c2c(ccc(c2)c2cc(C)nc(C)c2)c1=O
InChI
InChI=1S/C21H22N2O3/c1-5-23-12-18(21(25)26-6-2)20(24)17-8-7-15(11-19(17)23)16-9-13(3)22-14(4)10-16/h7-12H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22N2O3
Molecular Weight 350.16
AlogP 3.88
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 61.19
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 40034-74-0
NORMAN SUSDAT
PubChem 3016153
ChemSpider 2284152.0