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 XJKMOSUBLLYLJT-WXUKJITCSA-N
Smiles [O-][N+](=O)c1ccccc1\C=C\C(=O)c2ccc(cc2)C(=O)\C=C\c3ccccc3[N+](=O)[O-]
InChI
InChI=1S/C24H16N2O6/c27-23(15-13-17-5-1-3-7-21(17)25(29)30)19-9-11-20(12-10-19)24(28)16-14-18-6-2-4-8-22(18)26(31)32/h1-16H/b15-13+,16-14+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H16N2O6
Molecular Weight 428.39
AlogP 5.36
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 125.78
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2238012
PubChem 66561245