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 QLHVOKPXHXWODP-QRQOSXKCSA-N
Smiles COc1cc(cc(OC)c1OS(=O)(=O)c2ccc(Cl)c(c2)[N+](=O)[O-])[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35
InChI
InChI=1S/C27H22ClNO11S/c1-35-22-7-14(8-23(36-2)26(22)40-41(33,34)16-3-4-18(28)19(9-16)29(31)32)24-17-10-21-20(38-12-39-21)6-13(17)5-15-11-37-27(30)25(15)24/h3-4,6-10,15,24-25H,5,11-12H2,1-2H3/t15-,24+,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H22ClNO11S
Molecular Weight 603.98
AlogP 4.92
Hydrogen Bond Acceptor 11.0
Number of Rotational Bond 7.0
Polar Surface Area 160.79
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2251805
PubChem 76326351