KETOCLOMAZONE

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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 WPSHDIROLRLHJR-UHFFFAOYSA-N
Smiles CC1(C)C(=O)ON(Cc2ccccc2Cl)C1=O
InChI
InChI=1S/C12H12ClNO3/c1-12(2)10(15)14(17-11(12)16)7-8-5-3-4-6-9(8)13/h3-6H,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12ClNO3
Molecular Weight 253.68
AlogP 2.35
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 46.61
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Arabidopsis thaliana
- 80 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2289499
PubChem 12811046
SureChEMBL SCHEMBL11369236
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