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 ZXWXBFDWJYLHPS-UHFFFAOYSA-N
Smiles Oc1ccc(C(=S)NNC(=O)c2ccncc2)c(O)c1
InChI
InChI=1S/C13H11N3O3S/c17-9-1-2-10(11(18)7-9)13(20)16-15-12(19)8-3-5-14-6-4-8/h1-7,17-18H,(H,15,19)(H,16,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11N3O3S
Molecular Weight 289.31
AlogP 1.26
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 126.57
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Lipophilicity, log K of the compound in methanol-water mixture by HPLC None -0.21

Cross References

Resources Reference
ChEMBL CHEMBL2272074