UNII 9OQM399341
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 YNCMLFHHXWETLD-UHFFFAOYSA-N
Smiles CN1C2=CC=CC(=O)C2=Nc3ccccc13
InChI
InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10N2O
Molecular Weight 210.23
AlogP 2.14
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 32.67
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 day by inverted microscopic analysis Meloidogyne incognita 72.0 ug.mL-1
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 hr by inverted microscopic analysis Meloidogyne incognita 250.0 mg/L

Cross References

Resources Reference
ChEMBL CHEMBL2289232
FDA SRS 9OQM399341
PDB 3J8
PubChem 6817
SureChEMBL SCHEMBL689070
ZINC ZINC03873998