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 SLWFFHBTBJVUAK-CSKMKTBNSA-N
Smiles COc1cc(cc(OC)c1OS(=O)(=O)c2ccc(Br)cc2)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35
InChI
InChI=1S/C27H23BrO9S/c1-32-22-9-15(10-23(33-2)26(22)37-38(30,31)18-5-3-17(28)4-6-18)24-19-11-21-20(35-13-36-21)8-14(19)7-16-12-34-27(29)25(16)24/h3-6,8-11,16,24-25H,7,12-13H2,1-2H3/t16-,24+,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H23BrO9S
Molecular Weight 603.44
AlogP 5.11
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 6.0
Polar Surface Area 114.97
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2251801
PubChem 76329961