N-TERT-BUTYL-2-CHLORO-N'-(2-FLUOROBENZOYL)BENZOHYDRAZIDE

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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 IDPSJFMXNSAMMF-UHFFFAOYSA-N
Smiles CC(C)(C)N(NC(=O)c1ccccc1F)C(=O)c2ccccc2Cl
InChI
InChI=1S/C18H18ClFN2O2/c1-18(2,3)22(17(24)12-8-4-6-10-14(12)19)21-16(23)13-9-5-7-11-15(13)20/h4-11H,1-3H3,(H,21,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18ClFN2O2
Molecular Weight 348.8
AlogP 3.88
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 49.41
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bombyx mori
51.29-144.54 - - - -
Drosophila melanogaster
33884.42 - - - -
Spodoptera littoralis
288.4 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286422
PubChem 23276458
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