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 WTBOQTPQGYKSEM-UHFFFAOYSA-N
Smiles Clc1cccc(c1)C2=CC(=O)c3cc4C(=O)C=C(Oc4cc3O2)c5cccc(Cl)c5
InChI
InChI=1S/C24H12Cl2O4/c25-15-5-1-3-13(7-15)21-10-19(27)17-9-18-20(28)11-22(14-4-2-6-16(26)8-14)30-24(18)12-23(17)29-21/h1-12H

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H12Cl2O4
Molecular Weight 435.26
AlogP 5.77
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.6
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2282499
PubChem 76312716