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 VPBZUWZRTOBMNM-KAVGSWPWSA-N
Smiles COc1cccc(\C=C\C(=O)c2ccc(cc2)C(=O)\C=C\c3cccc(OC)c3)c1
InChI
InChI=1S/C26H22O4/c1-29-23-7-3-5-19(17-23)9-15-25(27)21-11-13-22(14-12-21)26(28)16-10-20-6-4-8-24(18-20)30-2/h3-18H,1-2H3/b15-9+,16-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H22O4
Molecular Weight 398.45
AlogP 5.54
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 52.6
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2238016
PubChem 71598496