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 KBVJIUIXNDGSBY-NTEUORMPSA-N
Smiles CC1CCC2CN\C(=C/[N+](=O)[O-])\N(Cc3ccc(Cl)nc3)C12
InChI
InChI=1S/C15H19ClN4O2/c1-10-2-4-12-7-18-14(9-20(21)22)19(15(10)12)8-11-3-5-13(16)17-6-11/h3,5-6,9-10,12,15,18H,2,4,7-8H2,1H3/b14-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H19ClN4O2
Molecular Weight 322.79
AlogP 2.53
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 73.98
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Aphis craccivora (cowpea aphid) assessed as mortality at 500 ug/mL measured after 1 day Aphis craccivora 51.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2253261
PubChem 16098240