Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6070851

Structure

InChI Key NZRGKQQMKNRNLS-UHFFFAOYSA-N
Smiles Nc1c(Sc2ccc(O)cc2)cc(O)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C20H13NO4S/c21-18-15(26-11-7-5-10(22)6-8-11)9-14(23)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,22-23H,21H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H13N1O4S1
Molecular Weight 363.06
AlogP 3.61
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 100.62
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 67923-50-6
NORMAN SUSDAT
PubChem 106145
ChemSpider 95611.0