N-TERT-BUTYL-N'-(4-ETHYLBENZOYL)-3-FORMYL-5-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 ADEIUYVKYBIUBX-UHFFFAOYSA-N
Smiles CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C=O)c2)C(C)(C)C
InChI
InChI=1S/C22H26N2O3/c1-6-16-7-9-18(10-8-16)20(26)23-24(22(3,4)5)21(27)19-12-15(2)11-17(13-19)14-25/h7-14H,6H2,1-5H3,(H,23,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H26N2O3
Molecular Weight 366.45
AlogP 4.2
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 66.48
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2272285
PubChem 76334263
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