N-(3,5-DIMETHOXYBENZYL)DODECANAMIDE

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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 KMAKKMWEWQIUPG-UHFFFAOYSA-N
Smiles CCCCCCCCCCCC(=O)NCc1cc(OC)cc(OC)c1
InChI
InChI=1S/C21H35NO3/c1-4-5-6-7-8-9-10-11-12-13-21(23)22-17-18-14-19(24-2)16-20(15-18)25-3/h14-16H,4-13,17H2,1-3H3,(H,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H35NO3
Molecular Weight 349.51
AlogP 5.7
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 47.56
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- 5011.87 - - -
Solanum tuberosum
- 12022.64 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2273104
PubChem 76327072
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