L-LYSINE-4-CHLOROPHENOXYACETIC ACID

/static/temp/default.svg Search structure
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 SNGTUMSSFAKMJS-LBPRGKRZSA-N
Smiles N[C@@H](CCCCNC(=O)COc1ccc(Cl)cc1)C(=O)O
InChI
InChI=1S/C14H19ClN2O4/c15-10-4-6-11(7-5-10)21-9-13(18)17-8-2-1-3-12(16)14(19)20/h4-7,12H,1-3,8-9,16H2,(H,17,18)(H,19,20)/t12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H19ClN2O4
Molecular Weight 314.76
AlogP -1.06
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 21.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Vicia faba
- - - - 55

Cross References

Resources Reference
ChEMBL CHEMBL2253494
PubChem 76319191
CONTENTS