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 WWINDLUBNXLAAS-ZHACJKMWSA-N
Smiles COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1\C=C\C(=O)c3ccc(C)cc3
InChI
InChI=1S/C25H29NO4/c1-17-6-8-18(9-7-17)21(27)11-10-20-22(28-3)16-23(29-4)24(25(20)30-5)19-12-14-26(2)15-13-19/h6-12,16H,13-15H2,1-5H3/b11-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H29NO4
Molecular Weight 407.5
AlogP 4.72
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 48.0
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2261325
PubChem 76322993