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 UBWNXKBHOIRKNG-OQLLNIDSSA-N
Smiles Oc1ccc(Br)cc1\C=N\c2ccccc2
InChI
InChI=1S/C13H10BrNO/c14-11-6-7-13(16)10(8-11)9-15-12-4-2-1-3-5-12/h1-9,16H/b15-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10BrNO
Molecular Weight 276.13
AlogP 3.93
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 32.59
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Antioxidant activity assessed as DPPH free radical scavenging activity at 250 uM after 20 min None 9.27 %
Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl- alpha-D-glucopyranoside as substrate at 200 uM preincubated for 5 min before addition of substrate measured after 10 min Rattus norvegicus None

Cross References

Resources Reference
ChEMBL CHEMBL2236405
SureChEMBL SCHEMBL12416679
ZINC ZINC17023268