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

Structure

InChI Key OJDVSCNYYIJNDZ-UHFFFAOYSA-N
Smiles COC(=O)C(CNC(=O)c1ccccc1C(F)(F)F)(C(=O)OC)c1ncc(cc1Cl)C(F)(F)F
InChI
InChI=1S/C20H15ClF6N2O5/c1-33-16(31)18(17(32)34-2,14-13(21)7-10(8-28-14)19(22,23)24)9-29-15(30)11-5-3-4-6-12(11)20(25,26)27/h3-8H,9H2,1-2H3,(H,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H15Cl1F6N2O5
Molecular Weight 512.06
AlogP 4.36
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 98.08
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 895525-76-5
NORMAN SUSDAT