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 VFJKPWHYABYECZ-UHFFFAOYSA-N
Smiles ClCC#CCSc1cnc2ccccc2c1Cl
InChI
InChI=1S/C13H9Cl2NS/c14-7-3-4-8-17-12-9-16-11-6-2-1-5-10(11)13(12)15/h1-2,5-6,9H,7-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9Cl2NS
Molecular Weight 282.19
AlogP 4.48
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 38.19
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0

Cross References

Resources Reference
ChEMBL CHEMBL2261843
PubChem 76319393