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 ZQOFQBGTJUXQPW-UHFFFAOYSA-N
Smiles CC1(C)C(NC(c2ccc(Cl)cc2)c3snnc13)c4ccc(Cl)cc4
InChI
InChI=1S/C19H17Cl2N3S/c1-19(2)17(12-5-9-14(21)10-6-12)22-15(16-18(19)23-24-25-16)11-3-7-13(20)8-4-11/h3-10,15,17,22H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H17Cl2N3S
Molecular Weight 390.33
AlogP 5.75
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 66.05
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2259935
PubChem 24816389