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

Structure

InChI Key MFLLXFXIPFSAFE-UHFFFAOYSA-N
Smiles O=CC(=C(Cl)C1=CC=C(Br)C=C1)CC
InChI
InChI=1/C11H10BrClO/c1-2-8(7-14)11(13)9-3-5-10(12)6-4-9/h3-7H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10BrClO
Molecular Weight 271.96
AlogP 4.01
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 83846-59-7
NORMAN SUSDAT
PubChem 3019393