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 IJBUSODZJAZMLZ-UHFFFAOYSA-N
Smiles CCCCOC(=O)c1c(C)cc2c(CCCC2(C)C)c1C
InChI
InChI=1S/C19H28O2/c1-6-7-11-21-18(20)17-13(2)12-16-15(14(17)3)9-8-10-19(16,4)5/h12H,6-11H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H28O2
Molecular Weight 288.42
AlogP 5.96
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 21.0
Assay Description Organism Bioactivity Reference
Pre-emergence herbicidal activity against narrowleaf weed at 0.5 lb/acre None None

Cross References

Resources Reference
ChEMBL CHEMBL2287277
PubChem 10356784