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

Structure

InChI Key BAGNYLHFEFULOF-UITAMQMPSA-N
Smiles N#CC(=CC1=CC=C(Cl)C(Cl)=C1)C(=O)OCC
InChI
InChI=1/C12H9Cl2NO2/c1-2-17-12(16)9(7-15)5-8-3-4-10(13)11(14)6-8/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9Cl2NO2
Molecular Weight 269.0
AlogP 3.46
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 50.09
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 55417-50-0
NORMAN SUSDAT
PubChem 5817717