Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5HX9DL6CCK
EPA CompTox DTXSID40182071

Structure

InChI Key NPTFPGVUCJVNBW-UHFFFAOYSA-N
Smiles Cc1cc(c(Nc2cc(C)c(N)c3c2C(=O)c2c(cccc2)C3=O)cc1)S(=O)(=O)O
InChI
InChI=1S/C22H18N2O5S/c1-11-7-8-15(17(9-11)30(27,28)29)24-16-10-12(2)20(23)19-18(16)21(25)13-5-3-4-6-14(13)22(19)26/h3-10,24H,23H2,1-2H3,(H,27,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18N2O5S1
Molecular Weight 422.09
AlogP 3.65
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 126.56
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 27711-76-8
NORMAN SUSDAT
FDA SRS 5HX9DL6CCK
PubChem 78119
ChemSpider 70496.0