(5-(4-CHLOROPHENYL)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 OYNYHTBCCNSJEE-UHFFFAOYSA-N
Smiles Fc1cccc(F)c1C(=O)NC(=O)OCc2oc(cc2)c3ccc(Cl)cc3
InChI
InChI=1S/C19H12ClF2NO4/c20-12-6-4-11(5-7-12)16-9-8-13(27-16)10-26-19(25)23-18(24)17-14(21)2-1-3-15(17)22/h1-9H,10H2,(H,23,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H12ClF2NO4
Molecular Weight 391.75
AlogP 5.12
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
- - - - 71.56
Corynespora cassiicola
- - - - 95.31
Fusarium oxysporum
- - - - 100
Thanatephorus cucumeris
- - - - 92.26

Cross References

Resources Reference
ChEMBL CHEMBL2228735
PubChem 45277309
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