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

Structure

InChI Key UKZDNRGTNGNYEO-UHFFFAOYSA-N
Smiles CCC(C)Nc1cc(C)c(cc1C)N=Nc2sc3cccc(c3n2)C(F)(F)F
InChI
InChI=1S/C20H21F3N4S/c1-5-13(4)24-15-9-12(3)16(10-11(15)2)26-27-19-25-18-14(20(21,22)23)7-6-8-17(18)28-19/h6-10,13,24H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21F3N4S1
Molecular Weight 406.14
AlogP 7.56
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 49.64
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 60388-23-0
NORMAN SUSDAT