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 VJGRWRRIAJQNFU-NQDQBVNISA-N
Smiles CN(\C=C/c1ccccc1)C(=O)\C=C\c2ccccc2
InChI
InChI=1S/C18H17NO/c1-19(15-14-17-10-6-3-7-11-17)18(20)13-12-16-8-4-2-5-9-16/h2-15H,1H3/b13-12+,15-14-

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17NO
Molecular Weight 263.33
AlogP 3.23
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 20.31
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality after 72 hr Bursaphelenchus xylophilus 5.38 mg/L
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality after 48 hr Bursaphelenchus xylophilus 6.36 mg/L
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality after 24 hr Bursaphelenchus xylophilus 8.38 mg/L
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 200 mg/L after 72 hr relative to control Bursaphelenchus xylophilus 100.0 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 200 mg/L after 48 hr relative to control Bursaphelenchus xylophilus 100.0 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 200 mg/L after 24 hr relative to control Bursaphelenchus xylophilus 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2272423
PubChem 11357517
ZINC ZINC35464254