(5-(2-FLUOROPHENYL)FURAN-2-YL)METHYL 2,6-DIFLUOROBENZOYLCARBAMATE

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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 FTDKXGUPPKYTSB-UHFFFAOYSA-N
Smiles Fc1ccccc1c2oc(COC(=O)NC(=O)c3c(F)cccc3F)cc2
InChI
InChI=1S/C19H12F3NO4/c20-13-5-2-1-4-12(13)16-9-8-11(27-16)10-26-19(25)23-18(24)17-14(21)6-3-7-15(17)22/h1-9H,10H2,(H,23,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H12F3NO4
Molecular Weight 375.3
AlogP 4.66
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 68.53
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryotinia fuckeliana
- - - - 44.52
Corynespora cassiicola
- - - - 46.22
Fusarium oxysporum
- - - - 70.36
Thanatephorus cucumeris
- - - - 44.58

Cross References

Resources Reference
ChEMBL CHEMBL2228754
PubChem 45277147
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