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 NVPRMCVGVSRSBD-IAGONARPSA-N
Smiles Clc1ccc(\C=C\C(=O)c2ccc(cc2)C(=O)\C=C\c3ccc(Cl)cc3)cc1
InChI
InChI=1S/C24H16Cl2O2/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 C24H16Cl2O2
Molecular Weight 407.29
AlogP 6.9
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 CHEMBL2238011
PubChem 14901195