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

Structure

InChI Key WGQLJNNCVCEPNS-UHFFFAOYSA-N
Smiles COc1ccc(CN(C)S(C)(=O)=O)cc1
InChI
InChI=1S/C10H15NO3S/c1-11(15(3,12)13)8-9-4-6-10(14-2)7-5-9/h4-7H,8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H15N1O3S1
Molecular Weight 229.08
AlogP 1.09
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 46.61
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 34825-81-5
NORMAN SUSDAT
PubChem 6460303
ChemSpider 4962531.0