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 ONNQFZOZHDEENE-SNVBAGLBSA-N
Smiles C[C@@H](Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)C#C
InChI
InChI=1S/C18H15ClFNO3/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23/h1,8-10H,4-7H2,2H3/t10-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15ClFNO3
Molecular Weight 347.77
AlogP 5.25
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 46.61
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Induction of membrane damage in Cucumis sativus (cucumber) cotyledon disks assessed as compound level causing 200 ml ethane production incubated under white light for 24 hr at 20 degC Cucumis sativus 178.0 nM
Inhibition of Protoporphyrinogen IX oxidase in Raphanus sativus (radish) plastids assessed as reduction in protoporphyrin IX formation Raphanus sativus 14.8 nM

Cross References

Resources Reference
ChEMBL CHEMBL2288241
PubChem 76323863