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 LSKVQCOZECIHRA-GFMRDNFCSA-N
Smiles Fc1ccc(CO\N=C/2\CCCCCCCCCCC(=O)NCC2)cc1
InChI
InChI=1S/C21H31FN2O2/c22-19-13-11-18(12-14-19)17-26-24-20-9-7-5-3-1-2-4-6-8-10-21(25)23-16-15-20/h11-14H,1-10,15-17H2,(H,23,25)/b24-20-

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H31FN2O2
Molecular Weight 362.48
AlogP 4.8
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 50.69
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Rhizoctonia solani by mycelium growth rate test Rhizoctonia solani 74.91 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2252656
PubChem 24756583