Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2067870

Structure

InChI Key WXOSHVARKGGGQM-UHFFFAOYSA-N
Smiles CSc1ccc(Oc2c(N)c3c(c(O)c2)C(=O)c2ccccc2C3=O)cc1
InChI
InChI=1S/C21H15NO4S/c1-27-12-8-6-11(7-9-12)26-16-10-15(23)17-18(19(16)22)21(25)14-5-3-2-4-13(14)20(17)24/h2-10,23H,22H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15N1O4S1
Molecular Weight 377.07
AlogP 4.26
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 89.62
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 34740-81-3
NORMAN SUSDAT
PubChem 118727
ChemSpider 106099.0