N'-(4-(METHYLTHIO)BENZYLIDENE)-2-(NAPHTHALEN-1-YLOXY)ACETOHYDRAZIDE

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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 NAMPURCDTURQTI-FYJGNVAPSA-N
Smiles CSc1ccc(\C=N\NC(=O)COc2cccc3ccccc23)cc1
InChI
InChI=1S/C20H18N2O2S/c1-25-17-11-9-15(10-12-17)13-21-22-20(23)14-24-19-8-4-6-16-5-2-3-7-18(16)19/h2-13H,14H2,1H3,(H,22,23)/b21-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18N2O2S
Molecular Weight 350.43
AlogP 3.97
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 75.98
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2263151
PubChem 9611260
ZINC ZINC05880713
CONTENTS