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 PWSXHNHIOUAUEJ-UHFFFAOYSA-N
Smiles OC1CCCCC1S(=O)(=O)Nc2ccc(cc2)C(F)(F)F
InChI
InChI=1S/C13H16F3NO3S/c14-13(15,16)9-5-7-10(8-6-9)17-21(19,20)12-4-2-1-3-11(12)18/h5-8,11-12,17-18H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16F3NO3S
Molecular Weight 323.33
AlogP 2.57
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 74.78
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of mycelial growth Botryotinia fuckeliana 65.86 ug ml-1 Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of mycelial growth Botryotinia fuckeliana 8.79 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2229789
PubChem 49804372