L-LYSINE-PHENOXYACETIC ACID

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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 JUOOMFDZARQNIN-LBPRGKRZSA-N
Smiles N[C@@H](CCCCNC(=O)COc1ccccc1)C(=O)O
InChI
InChI=1S/C14H20N2O4/c15-12(14(18)19)8-4-5-9-16-13(17)10-20-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,17)(H,18,19)/t12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20N2O4
Molecular Weight 280.32
AlogP -1.72
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 101.65
Molecular species ZWITTERION
Aromatic Rings 1.0
Heavy Atoms 20.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Vicia faba
- - - - 40-50

Cross References

Resources Reference
ChEMBL CHEMBL2253493
PubChem 76308324
CONTENTS