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

Structure

InChI Key HUZCTWYDQIQZPM-UHFFFAOYSA-N
Smiles ClC(Cl)(Cl)C(=N)OCc1ccccc1
InChI
InChI=1S/C9H8Cl3NO/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5,13H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl3N1O1
Molecular Weight 250.97
AlogP 3.55
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 33.08
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 81927-55-1
NORMAN SUSDAT