N-TERT-BUTYL-N'-(3-FLUOROBENZOYL)-2-METHYLBENZOHYDRAZIDE

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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 ATAGSKVAWDKBCP-UHFFFAOYSA-N
Smiles Cc1ccccc1C(=O)N(NC(=O)c2cccc(F)c2)C(C)(C)C
InChI
InChI=1S/C19H21FN2O2/c1-13-8-5-6-11-16(13)18(24)22(19(2,3)4)21-17(23)14-9-7-10-15(20)12-14/h5-12H,1-4H3,(H,21,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21FN2O2
Molecular Weight 328.38
AlogP 3.7
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
323.59 - - - -
Spodoptera littoralis
457.09 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286424
PubChem 76330979
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