N-TERT-BUTYL-N'-HEXANOYL-3,5-DIMETHYLBENZOHYDRAZIDE

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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 QEVLRKKDPFKKNL-UHFFFAOYSA-N
Smiles CCCCCC(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChI
InChI=1S/C19H30N2O2/c1-7-8-9-10-17(22)20-21(19(4,5)6)18(23)16-12-14(2)11-15(3)13-16/h11-13H,7-10H2,1-6H3,(H,20,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H30N2O2
Molecular Weight 318.45
AlogP 4.35
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 49.41
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bombyx mori
79.43 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286708
PubChem 10495811
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