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

Structure

InChI Key KZPCSONSSYBYMY-UHFFFAOYSA-N
Smiles O=CC(=C(Cl)C1=CC=C(OC)C=C1)CCC
InChI
InChI=1/C13H15ClO2/c1-3-4-11(9-15)13(14)10-5-7-12(16-2)8-6-10/h5-9H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H15ClO2
Molecular Weight 238.08
AlogP 3.64
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 83846-76-8
NORMAN SUSDAT
PubChem 3019406