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

Structure

InChI Key CRDBXRWQBYVTGN-UHFFFAOYSA-N
Smiles COc1ccc(CCC(C)NCC(O)c2ccc(O)c(SC)c2)cc1
InChI
InChI=1/C20H27NO3S/c1-14(4-5-15-6-9-17(24-2)10-7-15)21-13-19(23)16-8-11-18(22)20(12-16)25-3/h6-12,14,19,21-23H,4-5,13H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H27NO3S
Molecular Weight 361.17
AlogP 3.77
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 61.72
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 66264-72-0
NORMAN SUSDAT