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 SMCGNGNFTNKTSS-UHFFFAOYSA-N
Smiles CNC(=O)Oc1ccc(OCCOc2ccc(cc2)C(F)(F)F)cc1
InChI
InChI=1S/C17H16F3NO4/c1-21-16(22)25-15-8-6-14(7-9-15)24-11-10-23-13-4-2-12(3-5-13)17(18,19)20/h2-9H,10-11H2,1H3,(H,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16F3NO4
Molecular Weight 355.31
AlogP 4.15
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 56.79
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Dual-site binding inhibition of AChE in Musca domestica (house fly) brain at 100 mg/l Musca domestica 2.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2230108