(Z)-3-(2-(3-CHLOROPYRIDIN-2-YL)HYDRAZONO)INDOLIN-2-ONE

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Molecule Category Free-form
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 RZDOCNLKCLFCNE-UHFFFAOYSA-N
Smiles Clc1cccnc1N\N=C\2/C(=O)Nc3ccccc23
InChI
InChI=1S/C13H9ClN4O/c14-9-5-3-7-15-12(9)18-17-11-8-4-1-2-6-10(8)16-13(11)19/h1-7H,(H,15,18)(H,16,17,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9ClN4O
Molecular Weight 272.69
AlogP 2.58
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 66.38
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Arabidopsis thaliana
- - - - 70
Brassica rapa subsp. oleifera
- - - - 0-19

Cross References

Resources Reference
ChEMBL CHEMBL2228480
PubChem 76329531
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