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

Structure

InChI Key HTZKADISVSIMGP-OWOJBTEDSA-N
Smiles ClNOCC=CCl
InChI
InChI=1S/C3H5Cl2NO/c4-2-1-3-7-6-5/h1-2,6H,3H2/b2-1+

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H5Cl2N1O1
Molecular Weight 140.97
AlogP 1.41
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 21.26
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 96992-71-1
NORMAN SUSDAT