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 QEUVWQBPAFICHM-FLFQWRMESA-N
Smiles COC(c1onc(C)c1)c2ccccc2CO\N=C(/SC)\c3ccc(Cl)cc3
InChI
InChI=1S/C21H21ClN2O3S/c1-14-12-19(27-23-14)20(25-2)18-7-5-4-6-16(18)13-26-24-21(28-3)15-8-10-17(22)11-9-15/h4-12,20H,13H2,1-3H3/b24-21-

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21ClN2O3S
Molecular Weight 416.92
AlogP 4.94
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 82.15
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Preventive fungicidal activity against Pseudoperonospora cubensis infected cucumber leaves at 500 ppm after by foliar application method Pseudoperonospora cubensis 50.0 %
Preventive fungicidal activity against Botryotinia fuckeliana infected cucumber leaves at 500 ppm after by foliar application method Botryotinia fuckeliana 50.0 %
Preventive fungicidal activity against Podosphaera fuliginea infected cucumber leaves at 125 ppm after by foliar application method Podosphaera fuliginea 90.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2289645
PubChem 76334767