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 MIFWESZJLNPAOJ-UHFFFAOYSA-N
Smiles CCN1C(=O)C(=C(C=C1c2ccc(OC)c(OC)c2)c3cccn3C)C#N
InChI
InChI=1S/C21H21N3O3/c1-5-24-18(14-8-9-19(26-3)20(11-14)27-4)12-15(16(13-22)21(24)25)17-7-6-10-23(17)2/h6-12H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21N3O3
Molecular Weight 363.41
AlogP 2.86
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 67.49
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2235188
PubChem 45029469