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 RSICTIFLWXUMGF-IAGONARPSA-N
Smiles Brc1ccc(\C=C\C(=O)c2ccc(cc2)C(=O)\C=C\c3ccc(Br)cc3)cc1
InChI
InChI=1S/C24H16Br2O2/c25-21-11-1-17(2-12-21)5-15-23(27)19-7-9-20(10-8-19)24(28)16-6-18-3-13-22(26)14-4-18/h1-16H/b15-5+,16-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H16Br2O2
Molecular Weight 496.19
AlogP 7.07
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 34.14
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2238019
PubChem 15707601