(E)-3-(4-METHOXYPHENYL)-1-(4-PYRROL-1-YL-PHENYL)-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 GYWKGWYEKXGNMM-AWNIVKPZSA-N
Smiles COc1ccc(\C=C\C(=O)c2ccc(cc2)n3cccc3)cc1
InChI
InChI=1S/C20H17NO2/c1-23-19-11-4-16(5-12-19)6-13-20(22)17-7-9-18(10-8-17)21-14-2-3-15-21/h2-15H,1H3/b13-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17NO2
Molecular Weight 303.35
AlogP 4.56
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 31.23
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2263540
PubChem 76323155
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