Keyword(s): Human Metabolites
Molecule Category Free-form
UNII IZM1PNJ3JL
EPA CompTox DTXSID40149745

Structure

InChI Key RLFKILXOLJVUNF-UHFFFAOYSA-N
Smiles COCc1c(ncc2[nH]c3ccc(OCc4ccccc4)cc3c12)C(=O)OC(C)C
InChI
InChI=1S/C24H24N2O4/c1-15(2)30-24(27)23-19(14-28-3)22-18-11-17(29-13-16-7-5-4-6-8-16)9-10-20(18)26-21(22)12-25-23/h4-12,15,26H,13-14H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H24N2O4
Molecular Weight 404.17
AlogP 5.01
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 73.44
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 111841-85-1
NORMAN SUSDAT
FDA SRS IZM1PNJ3JL