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 FTDODGRQCSINSG-UHFFFAOYSA-N
Smiles Cc1cc(C)c(C2=C(OC(=O)C(=O)OCC#C)C3(CCCC3)OC2=O)c(C)c1
InChI
InChI=1S/C22H22O6/c1-5-10-26-20(24)21(25)27-18-17(16-14(3)11-13(2)12-15(16)4)19(23)28-22(18)8-6-7-9-22/h1,11-12H,6-10H2,2-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22O6
Molecular Weight 382.41
AlogP 5.25
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 78.9
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2228803
PubChem 56851570