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 LOJBEHUZXBJVMY-UHFFFAOYSA-N
Smiles CCOc1ccc(cc1)C(=O)NNC(=S)c2ccc(O)cc2O
InChI
InChI=1S/C16H16N2O4S/c1-2-22-12-6-3-10(4-7-12)15(21)17-18-16(23)13-8-5-11(19)9-14(13)20/h3-9,19-20H,2H2,1H3,(H,17,21)(H,18,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16N2O4S
Molecular Weight 332.37
AlogP 2.74
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 122.91
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Lipophilicity, log K of the compound in methanol-water mixture by HPLC None 0.352

Cross References

Resources Reference
ChEMBL CHEMBL2272075