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 ASOPOANYHIKWBK-UHFFFAOYSA-N
Smiles COc1ccc(C2=NOC(Cc3ccc(OC(=O)C)c(OC)c3)C2)c(OC)c1
InChI
InChI=1S/C21H23NO6/c1-13(23)27-19-8-5-14(10-21(19)26-4)9-16-11-18(22-28-16)17-7-6-15(24-2)12-20(17)25-3/h5-8,10,12,16H,9,11H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23NO6
Molecular Weight 385.41
AlogP 3.26
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 75.58
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2234240
PubChem 76329595