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

Structure

InChI Key YTOXIGMVFIBCBQ-UHFFFAOYSA-N
Smiles O=CC(=C(Cl)C1=CC=C(F)C=C1)CCC
InChI
InChI=1/C12H12ClFO/c1-2-3-10(8-15)12(13)9-4-6-11(14)7-5-9/h4-8H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12ClFO
Molecular Weight 226.06
AlogP 3.77
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 83706-47-2
NORMAN SUSDAT
PubChem 3019217