Synonyms
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 BVTLIIQDQAUXOI-GXDHUFHOSA-N
Smiles Oc1ccc(cc1)\N=C\c2ccccc2
InChI
InChI=1S/C13H11NO/c15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-10,15H/b14-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11NO
Molecular Weight 197.23
AlogP 3.18
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 15.0
Assay Description Organism Bioactivity Reference
Binding affinity to Cu2+ None 3.17 10'3/M
Binding affinity to Fe2+ None 1.62 10'4/M
Antioxidant activity assessed as Cu2+ quenching activity None 3.49 10'11/M/s Antioxidant activity assessed as Cu2+ quenching activity None 3.49 10'3/M
Antioxidant activity assessed as Fe2+ quenching activity None 4.09 10'3/M Antioxidant activity assessed as Fe2+ quenching activity None 4.09 10'11/M/s
Antioxidant activity assessed as inhibition of DPPH free radical None 71500.0 nM
Antioxidant activity assessed as inhibition of ABTS free radical None 6030.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL201858
SureChEMBL SCHEMBL1877533
ZINC ZINC17723719