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 BIIMCLZHRILNCF-UHFFFAOYSA-N
Smiles COc1cc(ccc1OCc2cn(Cc3ccc(cc3)[N+](=O)[O-])nn2)C4CC(=NN4C(=O)C)c5cc(OC)c(OC)c(OC)c5
InChI
InChI=1S/C31H32N6O8/c1-19(38)36-26(15-25(33-36)22-13-29(42-3)31(44-5)30(14-22)43-4)21-8-11-27(28(12-21)41-2)45-18-23-17-35(34-32-23)16-20-6-9-24(10-7-20)37(39)40/h6-14,17,26H,15-16,18H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H32N6O8
Molecular Weight 616.62
AlogP 4.13
Hydrogen Bond Acceptor 11.0
Number of Rotational Bond 12.0
Polar Surface Area 155.35
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 45.0

Cross References

Resources Reference
ChEMBL CHEMBL2298156