Synonyms
UNII 62DH7GEL1P
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 IBSNKSODLGJUMQ-SDNWHVSQSA-N
Smiles CO\C=C(\C(=O)OC)/c1ccccc1COc2cccc(n2)C(F)(F)F
InChI
InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16F3NO4
Molecular Weight 367.32
AlogP 3.9
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 57.65
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Pseudoperonospora cubensis at 25 mg/L relative to untreated control Pseudoperonospora cubensis 95.0 %
Fungicidal activity against Pseudoperonospora cubensis at 6.25 mg/L relative to untreated control Pseudoperonospora cubensis 50.0 %

Cross References

Resources Reference
ChEMBL CHEMBL522759
FDA SRS 62DH7GEL1P
SureChEMBL SCHEMBL18977
ZINC ZINC34872909