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 GPLJMPCDJKJCMG-BQYQJAHWSA-N
Smiles CC(=CCOc1cc(OC=C(C)C)cc(O)c1C(=O)\C=C\c2occc2)C
InChI
InChI=1S/C22H24O5/c1-15(2)9-11-26-21-13-18(27-14-16(3)4)12-20(24)22(21)19(23)8-7-17-6-5-10-25-17/h5-10,12-14,24H,11H2,1-4H3/b8-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24O5
Molecular Weight 368.42
AlogP 5.22
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 68.9
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2296552
PubChem 76316680