L-LYSINE-2-METHYL-4-CHLOROROPHENOXYACETIC 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 GPNCUIWVQHORNG-LBPRGKRZSA-N
Smiles Cc1cc(Cl)ccc1OCC(=O)NCCCC[C@H](N)C(=O)O
InChI
InChI=1S/C15H21ClN2O4/c1-10-8-11(16)5-6-13(10)22-9-14(19)18-7-3-2-4-12(17)15(20)21/h5-6,8,12H,2-4,7,9,17H2,1H3,(H,18,19)(H,20,21)/t12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H21ClN2O4
Molecular Weight 328.79
AlogP -0.57
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 22.0

Cross References

Resources Reference
ChEMBL CHEMBL2253496
PubChem 76330033
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