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 SKHORAKBOXLMHT-UHFFFAOYSA-N
Smiles Fc1cc(Cl)c(OCC#C)cc1n2nc3CCCCc3c2Cl
InChI
InChI=1S/C16H13Cl2FN2O/c1-2-7-22-15-9-14(12(19)8-11(15)17)21-16(18)10-5-3-4-6-13(10)20-21/h1,8-9H,3-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13Cl2FN2O
Molecular Weight 339.19
AlogP 6.08
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 27.05
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Zea mays
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Cross References

Resources Reference
ChEMBL CHEMBL2286884
PubChem 13373356
SureChEMBL SCHEMBL6438117