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 CLPUXRPYSGIMCH-CMDGGOBGSA-N
Smiles COc1cc(OC)c(C(=O)\C=C\c2c(OC)cc(OC)c(C3=CCN(C)CC3)c2OC)c(OC)c1
InChI
InChI=1S/C27H33NO7/c1-28-12-10-17(11-13-28)25-24(34-6)16-21(31-3)19(27(25)35-7)8-9-20(29)26-22(32-4)14-18(30-2)15-23(26)33-5/h8-10,14-16H,11-13H2,1-7H3/b9-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H33NO7
Molecular Weight 483.55
AlogP 4.18
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 75.69
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2261094
PubChem 76312103