N-(3,4-DIMETHYLBENZYL)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 ZVPBVGLFEPZQCG-UHFFFAOYSA-N
Smiles CCCCCCCCCCCC(=O)NCc1ccc(C)c(C)c1
InChI
InChI=1S/C21H35NO/c1-4-5-6-7-8-9-10-11-12-13-21(23)22-17-20-15-14-18(2)19(3)16-20/h14-16H,4-13,17H2,1-3H3,(H,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H35NO
Molecular Weight 317.51
AlogP 6.7
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 29.1
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- 100000 - - 60
Solanum tuberosum
- 21877.62 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2273109
CONTENTS