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 RRZSDACGCHJFGO-MDZDMXLPSA-N
Smiles COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1\C=C\C(=O)c3ccc(cc3)[N+](=O)[O-]
InChI
InChI=1S/C24H26N2O6/c1-25-13-11-17(12-14-25)23-22(31-3)15-21(30-2)19(24(23)32-4)9-10-20(27)16-5-7-18(8-6-16)26(28)29/h5-11,15H,12-14H2,1-4H3/b10-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H26N2O6
Molecular Weight 438.47
AlogP 4.12
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 93.82
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2261318
PubChem 76308456