Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40211638

Structure

InChI Key KBLRWVXBAOMMNQ-UHFFFAOYSA-N
Smiles Nc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1Sc1ccccc1
InChI
InChI=1S/C20H13NO3S/c21-18-15(25-11-6-2-1-3-7-11)10-14(22)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H13N1O3S1
Molecular Weight 347.06
AlogP 3.9
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 80.39
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 62591-95-1
NORMAN SUSDAT
PubChem 112870
ChemSpider 101160.0