Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00518150

Structure

InChI Key ALISTFINEQANJP-UHFFFAOYSA-N
Smiles CN(CCN1c2ccccc2SC(C(C1=O)OC(=O)C)c1ccc(cc1)O)C
InChI
InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(25)11-9-15)28-18-7-5-4-6-17(18)23(21(19)26)13-12-22(2)3/h4-11,19-20,25H,12-13H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24N2O4S1
Molecular Weight 400.15
AlogP 3.07
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 70.08
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 84903-78-6
NORMAN SUSDAT
PubChem 13100707
ChemSpider 21896655.0