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

Structure

InChI Key CSKIJJZFXAACON-UHFFFAOYSA-N
Smiles COC(=O)c1nc(Cl)cc(NC(C)=O)c1Cl
InChI
InChI=1S/C9H8Cl2N2O3/c1-4(14)12-5-3-6(10)13-8(7(5)11)9(15)16-2/h3H,1-2H3,(H,12,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl2N2O3
Molecular Weight 261.99
AlogP 2.78
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 71.78
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 350601-49-9
NORMAN SUSDAT
PubChem 22677481
ChemSpider 11547438.0