ETHYL 3-METHYL-6-OXO-5-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE-1(6H)-CARBOXYLATE

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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 ZSRNIODVSVEXIF-UHFFFAOYSA-N
Smiles CCOC(=O)N1N=C(C)C=C(C1=O)c2cccc(c2)C(F)(F)F
InChI
InChI=1S/C15H13F3N2O3/c1-3-23-14(22)20-13(21)12(7-9(2)19-20)10-5-4-6-11(8-10)15(16,17)18/h4-8H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13F3N2O3
Molecular Weight 326.27
AlogP 3.18
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 58.97
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus retroflexus
- - - - 61-100
Brassica rapa subsp. oleifera
- - - - 55-87
Digitaria
- - - - 13-100
Echinochloa crus-galli
- - - - 0-46
Spirodela polyrhiza
- - - - 100

Cross References

Resources Reference
ChEMBL CHEMBL2253307
PubChem 76333669
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