CHLOROPHTHALIUM

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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 MJQBFSWPMMHVSM-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)N2C(=O)C3=C(CCCC3)C2=O
InChI
InChI=1S/C14H12ClNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12ClNO2
Molecular Weight 261.7
AlogP 3.49
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 37.38
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Echinochloa esculenta
- 12.59-1412.54 - - -
Scenedesmus acutus
- 70.79-2454.71 - - 2.34-72.3
Zea mays
- 25.12-50.12 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2269745
PubChem 115171
SureChEMBL SCHEMBL315018
CONTENTS