2-(4-CHLORO-2-FLUORO-5-METHOXY PHENYL)-TETRAHYDRO-2H-PYRIDO[1,2-A]PYRAZINE-1,3(4H,6H)-DIONE

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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 NIOOHYXFZDYQMI-UHFFFAOYSA-N
Smiles COc1cc(N2C(=O)CN3CCCCC3C2=O)c(F)cc1Cl
InChI
InChI=1S/C15H16ClFN2O3/c1-22-13-7-12(10(17)6-9(13)16)19-14(20)8-18-5-3-2-4-11(18)15(19)21/h6-7,11H,2-5,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16ClFN2O3
Molecular Weight 326.75
AlogP 2.54
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 49.85
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 22.0

Cross References

Resources Reference
ChEMBL CHEMBL2270101
PubChem 76326840
CONTENTS