Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UWM4332F9C
EPA CompTox DTXSID6065507

Structure

InChI Key LTOKWJHRFGVTLE-UHFFFAOYSA-N
Smiles Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Sc2ccccc2)cc1
InChI
InChI=1S/C20H13NO2S/c21-15-10-11-16(24-12-6-2-1-3-7-12)18-17(15)19(22)13-8-4-5-9-14(13)20(18)23/h1-11H,21H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H13N1O2S1
Molecular Weight 331.07
AlogP 4.2
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 60.16
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 13483-52-8
NORMAN SUSDAT
FDA SRS UWM4332F9C
PubChem 83523
ChemSpider 75357.0