Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 93M09WW4RU
EPA CompTox DTXSID60895015

Structure

InChI Key KCFYEAOKVJSACF-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChI
InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25BrN2O3S
Molecular Weight 476.08
AlogP 5.18
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 54.7
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 131707-25-0
NORMAN SUSDAT
FDA SRS 93M09WW4RU
PubChem 131411