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 JQNMAEHFTQBROH-JXMROGBWSA-N
Smiles COc1ccc(\C=C\C(=O)c2c(OC)cc(OC)cc2OC)cc1
InChI
InChI=1S/C19H20O5/c1-21-14-8-5-13(6-9-14)7-10-16(20)19-17(23-3)11-15(22-2)12-18(19)24-4/h5-12H,1-4H3/b10-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20O5
Molecular Weight 328.36
AlogP 3.64
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 53.99
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL32339
PubChem 5378566
SureChEMBL SCHEMBL633215