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 PZNXMXUQUWDPOS-ZHACJKMWSA-N
Smiles COc1ccc(cc1)C(=O)\C=C\c2c(OC)cc(OC)c(C3=CCN(C)CC3)c2OC
InChI
InChI=1S/C25H29NO5/c1-26-14-12-18(13-15-26)24-23(30-4)16-22(29-3)20(25(24)31-5)10-11-21(27)17-6-8-19(28-2)9-7-17/h6-12,16H,13-15H2,1-5H3/b11-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H29NO5
Molecular Weight 423.5
AlogP 4.21
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 57.23
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2261327
PubChem 76315666