2-(4-(DIMETHYLAMINO)PHENYL)-3-METHYL-4H-CHROMEN-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 QQZVZFHPNLTXPB-UHFFFAOYSA-N
Smiles CN(C)c1ccc(cc1)C2=C(C)C(=O)c3ccccc3O2
InChI
InChI=1S/C18H17NO2/c1-12-17(20)15-6-4-5-7-16(15)21-18(12)13-8-10-14(11-9-13)19(2)3/h4-11H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17NO2
Molecular Weight 279.33
AlogP 3.75
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 29.54
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2235751
PubChem 58077941
SureChEMBL SCHEMBL10022780
CONTENTS