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 WJANTVGEGSDTKF-UHFFFAOYSA-N
Smiles ClCC(=O)NC(Cc1occc1)C(=O)Nc2cccc(Cl)c2
InChI
InChI=1S/C15H14Cl2N2O3/c16-9-14(20)19-13(8-12-5-2-6-22-12)15(21)18-11-4-1-3-10(17)7-11/h1-7,13H,8-9H2,(H,18,21)(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14Cl2N2O3
Molecular Weight 341.19
AlogP 2.36
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 71.34
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Inhibition of Brassica rapa subsp. oleifera root growth assessed as reduction of root length at 5 x 10'-5 M after 7 days by germination assay relative to control Brassica rapa subsp. oleifera 30.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2269592
PubChem 11493858