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 ASQZZQIJHXYUJF-UHFFFAOYSA-N
Smiles CCc1nn(c(CC)c1Cl)c2cc(OCC#C)c(Cl)cc2F
InChI
InChI=1S/C16H15Cl2FN2O/c1-4-7-22-15-9-14(11(19)8-10(15)17)21-13(6-3)16(18)12(5-2)20-21/h1,8-9H,5-7H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15Cl2FN2O
Molecular Weight 341.21
AlogP 6.53
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
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(%)
Scenedesmus acutus
- - - - 30.3

Cross References

Resources Reference
ChEMBL CHEMBL2272825
PubChem 184619