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

Structure

InChI Key FBPYJLYICYPYDV-UHFFFAOYSA-N
Smiles CC1(C)NC(=O)N(SC(Cl)(Cl)Cl)C1=O
InChI
InChI=1S/C6H7Cl3N2O2S/c1-5(2)3(12)11(4(13)10-5)14-6(7,8)9/h1-2H3,(H,10,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7Cl3N2O2S1
Molecular Weight 275.93
AlogP 2.5
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 52.9
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 3204-37-3
NORMAN SUSDAT