Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60990817

Structure

InChI Key WEGUQBDLWKTMOD-UHFFFAOYSA-N
Smiles ClC=1C=C(C(N)=C(C1)CC)C
InChI
InChI=1/C9H12ClN/c1-3-7-5-8(10)4-6(2)9(7)11/h4-5H,3,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12ClN
Molecular Weight 169.07
AlogP 2.79
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 26.02
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 70598-48-0
NORMAN SUSDAT
PubChem 3018019