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 DESHCFCTPNSAMZ-OUKQBFOZSA-N
Smiles OC(Cn1cncn1)(\C=C\c2ccccc2)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
InChI
InChI=1S/C24H19Cl2N3O2/c25-19-6-8-20(9-7-19)31-21-10-11-22(23(26)14-21)24(30,15-29-17-27-16-28-29)13-12-18-4-2-1-3-5-18/h1-14,16-17,30H,15H2/b13-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H19Cl2N3O2
Molecular Weight 452.33
AlogP 5.67
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 60.17
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2229570
PubChem 76333233
SureChEMBL SCHEMBL14653988