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 XFOTWYMPFPQVIC-UHFFFAOYSA-N
Smiles COc1ccc(c2oc(cc2)C3CC(=NN3c4nc(cs4)c5ccc(cc5)[N+](=O)[O-])c6ccc(OC)c(OC)c6)c(c1)[N+](=O)[O-]
InChI
InChI=1S/C31H25N5O8S/c1-41-21-9-10-22(25(15-21)36(39)40)27-12-13-28(44-27)26-16-23(19-6-11-29(42-2)30(14-19)43-3)33-34(26)31-32-24(17-45-31)18-4-7-20(8-5-18)35(37)38/h4-15,17,26H,16H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H25N5O8S
Molecular Weight 627.62
AlogP 6.96
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 10.0
Polar Surface Area 189.19
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 45.0

Cross References

Resources Reference
ChEMBL CHEMBL2282743
PubChem 76327193