N-TERT-BUTYL-3-(CHLOROMETHYL)-N'-(4-ETHYLBENZOYL)-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 XDDVHDPGJXPYPT-UHFFFAOYSA-N
Smiles CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(CCl)c2)C(C)(C)C
InChI
InChI=1S/C22H27ClN2O2/c1-6-16-7-9-18(10-8-16)20(26)24-25(22(3,4)5)21(27)19-12-15(2)11-17(13-19)14-23/h7-13H,6,14H2,1-5H3,(H,24,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H27ClN2O2
Molecular Weight 386.91
AlogP 5.04
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 49.41
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2272287
PubChem 76308864
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