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 NYLCRVFZFOJTJX-MFOYZWKCSA-N
Smiles COc1ccc(\C=C\2/Oc3cc(OC)c(C)c(OC)c3C2=O)cc1OC
InChI
InChI=1S/C20H20O6/c1-11-14(23-3)10-16-18(20(11)25-5)19(21)17(26-16)9-12-6-7-13(22-2)15(8-12)24-4/h6-10H,1-5H3/b17-9-

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20O6
Molecular Weight 356.37
AlogP 3.56
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 63.22
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2288398
PubChem 76309293