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 SQHIWBHBJDMJDF-RIYZIHGNSA-N
Smiles NCCCC(=O)N\N=C\c1cccc(I)c1
InChI
InChI=1S/C11H14IN3O/c12-10-4-1-3-9(7-10)8-14-15-11(16)5-2-6-13/h1,3-4,7-8H,2,5-6,13H2,(H,15,16)/b14-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14IN3O
Molecular Weight 331.15
AlogP 1.21
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 67.48
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis Rattus norvegicus 150.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2283232
PubChem 76312781