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

Structure

InChI Key ITMSAWKLJVGBIT-UHFFFAOYSA-N
Smiles CCOC(=O)NC(O)C(Cl)(Cl)Cl
InChI
InChI=1S/C5H8Cl3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8Cl3N1O3
Molecular Weight 234.96
AlogP 1.63
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 62.05
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 541-79-7
NORMAN SUSDAT