ETHYLENEDIAMINE-N,N'-BIS(2-HYDROXYPHENYL)ACETIC 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 PZZHMLOHNYWKIK-UHFFFAOYSA-N
Smiles OC(=O)C(NCCNC(C(=O)O)c1ccccc1O)c2ccccc2O
InChI
InChI=1S/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20N2O6
Molecular Weight 360.36
AlogP -4.11
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 139.12
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL21178
PubChem 14432
SureChEMBL SCHEMBL144838
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