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 RMYAIZIZHGGFSL-UHFFFAOYSA-N
Smiles COc1cc(ccc1OCc2cn(Cc3ccc(cc3)[N+](=O)[O-])nn2)C4CC(=NN4C(=O)C)c5cccc6ccccc56
InChI
InChI=1S/C32H28N6O5/c1-21(39)37-30(17-29(34-37)28-9-5-7-23-6-3-4-8-27(23)28)24-12-15-31(32(16-24)42-2)43-20-25-19-36(35-33-25)18-22-10-13-26(14-11-22)38(40)41/h3-16,19,30H,17-18,20H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H28N6O5
Molecular Weight 576.6
AlogP 5.09
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 9.0
Polar Surface Area 127.66
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 43.0

Cross References

Resources Reference
ChEMBL CHEMBL2298294
PubChem 76331408