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 OIOIVWRELMRJAD-UHFFFAOYSA-N
Smiles CC(=CCOC1CCC(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-])C
InChI
InChI=1S/C18H23ClN4O3/c1-13(2)7-10-26-17-6-4-15(23(24)25)18-21(8-9-22(17)18)12-14-3-5-16(19)20-11-14/h3,5,7,11,17H,4,6,8-10,12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H23ClN4O3
Molecular Weight 378.85
AlogP 3.61
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 74.42
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Aphis craccivora (cowpea aphid) assessed as mortality measured after 24 hr Aphis craccivora None
Insecticidal activity against Aphis craccivora (cowpea aphid) assessed as mortality at 500 mg/l measured after 24 hr Aphis craccivora 15.9 %

Cross References

Resources Reference
ChEMBL CHEMBL2253545
PubChem 16115736