3-{2-[4-(4-HYDROXY-PHENYL)-PIPERAZIN-1-YL]-ETHYL}-5-PHENYLOXAZOLIDINE-2,4-DIONE

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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 KETPUGGJDNEUHK-UHFFFAOYSA-N
Smiles Oc1ccc(cc1)N2CCN(CCN3C(=O)OC(C3=O)c4ccccc4)CC2
InChI
InChI=1S/C21H23N3O4/c25-18-8-6-17(7-9-18)23-13-10-22(11-14-23)12-15-24-20(26)19(28-21(24)27)16-4-2-1-3-5-16/h1-9,19,25H,10-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23N3O4
Molecular Weight 381.43
AlogP 2.94
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 73.32
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2234027
PubChem 76315194
CONTENTS