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 YEAOBPPEZKYQLE-AATRIKPKSA-N
Smiles Cc1cccc2cc(\C=C\C(=O)c3cc(Cl)sc3Cl)c(Cl)nc12
InChI
InChI=1S/C17H10Cl3NOS/c1-9-3-2-4-10-7-11(16(19)21-15(9)10)5-6-13(22)12-8-14(18)23-17(12)20/h2-8H,1H3/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H10Cl3NOS
Molecular Weight 382.69
AlogP 5.83
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 58.2
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL1940868