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 NDWQNLGBQGQCNG-CMDGGOBGSA-N
Smiles COc1ccc(cc1OC)C(=O)\C=C\c2c(OC)cc(OC)c(C3=CCN(C)CC3)c2OC
InChI
InChI=1S/C26H31NO6/c1-27-13-11-17(12-14-27)25-24(32-5)16-22(30-3)19(26(25)33-6)8-9-20(28)18-7-10-21(29-2)23(15-18)31-4/h7-11,15-16H,12-14H2,1-6H3/b9-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H31NO6
Molecular Weight 453.53
AlogP 4.2
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 9.0
Polar Surface Area 66.46
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2261100
PubChem 76330173