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 MUDZADQONARUFV-UHFFFAOYSA-N
Smiles Brc1cccc2CN(COc12)c3ccc4C(=O)C=C(Oc4c3)c5ccccc5
InChI
InChI=1S/C23H16BrNO3/c24-19-8-4-7-16-13-25(14-27-23(16)19)17-9-10-18-20(26)12-21(28-22(18)11-17)15-5-2-1-3-6-15/h1-12H,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H16BrNO3
Molecular Weight 434.28
AlogP 5.42
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 38.76
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2296582
PubChem 76327585