N,N-DIALLYL-2,2,2-TRICHLOROACETAMIDE

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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 FCLMEOAIBNBGBX-UHFFFAOYSA-N
Smiles ClC(Cl)(Cl)C(=O)N(CC=C)CC=C
InChI
InChI=1S/C8H10Cl3NO/c1-3-5-12(6-4-2)7(13)8(9,10)11/h3-4H,1-2,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10Cl3NO
Molecular Weight 242.53
AlogP 2.49
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.31
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 13.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Zea mays
- 14125375.45 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2269053
PubChem 736559
SureChEMBL SCHEMBL11036201
ZINC ZINC00159308
CONTENTS