L-LYSINE-4-AMINOPHENOXYACETIC 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 OYJPDXBKIIINGM-LBPRGKRZSA-N
Smiles N[C@@H](CCCCNC(=O)COc1ccc(N)cc1)C(=O)O
InChI
InChI=1S/C14H21N3O4/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,1-3,8-9,15-16H2,(H,17,18)(H,19,20)/t12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21N3O4
Molecular Weight 295.33
AlogP -2.47
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 127.67
Molecular species ZWITTERION
Aromatic Rings 1.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2253498
PubChem 76330034
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