Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2067953

Structure

InChI Key GQYDZBRCPSLDOG-UHFFFAOYSA-N
Smiles CCn1/c(=C/C(=O)c2ccccc2)/sc2ccc3ccccc3c12
InChI
InChI=1S/C21H17NOS/c1-2-22-20(14-18(23)16-9-4-3-5-10-16)24-19-13-12-15-8-6-7-11-17(15)21(19)22/h3-14H,2H2,1H3/b20-14-

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H17N1O1S1
Molecular Weight 331.1
AlogP 5.5
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 20.31
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 35976-48-8
NORMAN SUSDAT
PubChem 118902
ChemSpider 106247.0