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

Structure

InChI Key KNOYZLVIXXBBIB-UHFFFAOYSA-N
Smiles Oc1c(Br)cc(Cl)cc1C=O
InChI
InChI=1S/C7H4BrClO2/c8-6-2-5(9)1-4(3-10)7(6)11/h1-3,11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Br1Cl1O2
Molecular Weight 233.91
AlogP 2.62
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 19652-32-5
NORMAN SUSDAT