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 FJYCRLACDSBROO-SDNWHVSQSA-N
Smiles [O-][N+](=O)c1ccc(cc1)C2=NN(C(O2)c3cc4ccccc4nc3Cl)C(=O)\C=C\c5ccccc5[N+](=O)[O-]
InChI
InChI=1S/C26H16ClN5O6/c27-24-20(15-18-6-1-3-7-21(18)28-24)26-30(23(33)14-11-16-5-2-4-8-22(16)32(36)37)29-25(38-26)17-9-12-19(13-10-17)31(34)35/h1-15,26H/b14-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H16ClN5O6
Molecular Weight 529.89
AlogP 5.9
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 6.0
Polar Surface Area 146.42
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2236648
PubChem 76329793