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 GIBNGCCLQSDEQJ-FBMGVBCBSA-N
Smiles COc1ccc(cc1)\N=C/2\SN(C)C(=N2)c3ccc(Cl)cc3
InChI
InChI=1S/C16H14ClN3OS/c1-20-15(11-3-5-12(17)6-4-11)19-16(22-20)18-13-7-9-14(21-2)10-8-13/h3-10H,1-2H3/b18-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14ClN3OS
Molecular Weight 331.82
AlogP 4.12
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 62.48
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Pseudoperonospora cubensis infected in cucumber cv. Sagamihanjiro seedling assessed as reduction in leaf lesion after 4 days by pot test Pseudoperonospora cubensis 11.0 ppm

Cross References

Resources Reference
ChEMBL CHEMBL2287331