(E)-1-(4-MORPHOLINOPHENYL)-3-P-TOLYL-PROP-2-EN-1-ONE

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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 IIOIDTSLXWHPSJ-IZZDOVSWSA-N
Smiles Cc1ccc(\C=C\C(=O)c2ccc(cc2)N3CCOCC3)cc1
InChI
InChI=1S/C20H21NO2/c1-16-2-4-17(5-3-16)6-11-20(22)18-7-9-19(10-8-18)21-12-14-23-15-13-21/h2-11H,12-15H2,1H3/b11-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21NO2
Molecular Weight 307.39
AlogP 4.04
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 29.54
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2263290
PubChem 7942433
ZINC ZINC06331742
CONTENTS