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 QMOQCIHAJVGJMD-UHFFFAOYSA-N
Smiles CN(C)C(=O)Oc1ccc2ccccc2n1
InChI
InChI=1S/C12H12N2O2/c1-14(2)12(15)16-11-8-7-9-5-3-4-6-10(9)13-11/h3-8H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12N2O2
Molecular Weight 216.24
AlogP 2.52
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 42.43
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Potentiation of fenitrothion-induced insecticidal activity against OP-resistant Chilo suppressalis Hata-f (rice stem borer) assessed as synergistic ratio at 1:10 fenitrothion to compound ratio relative to fenitrothion alone Chilo suppressalis 15.0

Cross References

Resources Reference
ChEMBL CHEMBL2288688
PubChem 14117612