(2E)-1-(1,3-DIMETHYL-2,4,6-PYRIMIDINETRIONE-5-YL)-3-(4-OXO-4H-1-BENZOPYRAN-3-YL)-2-PROPENE-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 VHSAYTOMSHFAIH-BQYQJAHWSA-N
Smiles CN1C(=O)C(C(=O)\C=C\C2=COc3ccccc3C2=O)C(=O)N(C)C1=O
InChI
InChI=1S/C18H14N2O6/c1-19-16(23)14(17(24)20(2)18(19)25)12(21)8-7-10-9-26-13-6-4-3-5-11(13)15(10)22/h3-9,14H,1-2H3/b8-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14N2O6
Molecular Weight 354.31
AlogP 0.72
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 101.06
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2234778
PubChem 76326058
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