Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key TXZAIUXDTABCBL-UHFFFAOYSA-N
Smiles CC1=C(Br)C(=O)C(=C(Cl)C1=O)Br
InChI
InChI=1S/C7H3Br2ClO2/c1-2-3(8)7(12)4(9)5(10)6(2)11/h1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Br2ClO2
Molecular Weight 314.36
AlogP 2.41
Hydrogen Bond Acceptor 2.0
Polar Surface Area 34.14
Heavy Atoms 12.0

Cross References

Resources Reference
ChEMBL CHEMBL2252828
PubChem 3405711