Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2070849

Structure

InChI Key XFOUJPUTCADLAU-UHFFFAOYSA-N
Smiles Nc1c(SCCO)cc(O)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C16H13NO4S/c17-14-11(22-6-5-18)7-10(19)12-13(14)16(21)9-4-2-1-3-8(9)15(12)20/h1-4,7,18-19H,5-6,17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13N1O4S1
Molecular Weight 315.06
AlogP 1.83
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 100.62
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 67923-48-2
NORMAN SUSDAT
PubChem 106143
ChemSpider 93393.0