Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FHJ1L9VJTH
EPA CompTox DTXSID4058027

Structure

InChI Key MXWAGQASUDSFBG-RVDMUPIBSA-N
Smiles CC(C)Oc1nc(cc(n1)OCc2ccccc2/C(=COC)/C(=O)OC)C(F)(F)F
InChI
InChI=1S/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21F3N2O5
Molecular Weight 426.14
AlogP 4.02
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 79.77
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 229977-93-9
NORMAN SUSDAT
FDA SRS FHJ1L9VJTH
PubChem 9954185
ChemSpider 8129795.0