2,6-DI(FURAN-2-YL)-3,5-DIMETHYLPIPERIDIN-4-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 DJJVQCGLMLNPSW-UHFFFAOYSA-N
Smiles CC1C(NC(C(C)C1=O)c2occc2)c3occc3
InChI
InChI=1S/C15H17NO3/c1-9-13(11-5-3-7-18-11)16-14(10(2)15(9)17)12-6-4-8-19-12/h3-10,13-14,16H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H17NO3
Molecular Weight 259.3
AlogP 2.27
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 55.38
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Cross References

Resources Reference
ChEMBL CHEMBL1624911
PubChem 648023
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