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 KAROQBDWJPUYLH-QPJJXVBHSA-N
Smiles COc1ccc(cc1OC)C(=O)\C=C\c2ccc(Cl)c(Cl)c2
InChI
InChI=1S/C17H14Cl2O3/c1-21-16-8-5-12(10-17(16)22-2)15(20)7-4-11-3-6-13(18)14(19)9-11/h3-10H,1-2H3/b7-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14Cl2O3
Molecular Weight 337.2
AlogP 5.0
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 35.53
Heavy Atoms 22.0

Cross References

Resources Reference
ChEMBL CHEMBL2227830
PubChem 5341891
ZINC ZINC05018061