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 NHVAXDSFZCROBH-UHFFFAOYSA-N
Smiles CC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChI
InChI=1S/C12H7BrN2O2/c1-6-8(13)9-10(12(17)11(6)16)15-5-3-2-4-7(15)14-9/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H7BrN2O2
Molecular Weight 291.1
AlogP 2.24
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 51.44
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT Chlamydomonas reinhardtii 239.88 nM

Cross References

Resources Reference
ChEMBL CHEMBL2270355
PubChem 76315945