N-(2,3-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 OYOSTCNLFSBDKI-UHFFFAOYSA-N
Smiles CCCCCCCCCCCC(=O)NCc1cccc(OC)c1OC
InChI
InChI=1S/C21H35NO3/c1-4-5-6-7-8-9-10-11-12-16-20(23)22-17-18-14-13-15-19(24-2)21(18)25-3/h13-15H,4-12,16-17H2,1-3H3,(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(%)
Bos taurus
- 7762.47 - - -
Solanum tuberosum
- 100000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2273101
PubChem 76308936
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