L-LYSINE-4-NITROPHENOXYACETICACID

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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 CQASVBGBLNBGFN-LBPRGKRZSA-N
Smiles N[C@@H](CCCCNC(=O)COc1ccc(cc1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C14H19N3O6/c15-12(14(19)20)3-1-2-8-16-13(18)9-23-11-6-4-10(5-7-11)17(21)22/h4-7,12H,1-3,8-9,15H2,(H,16,18)(H,19,20)/t12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H19N3O6
Molecular Weight 325.32
AlogP -1.83
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 147.47
Molecular species ZWITTERION
Aromatic Rings 1.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2253497
PubChem 76319192
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