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 IRMAGGLAVJYSDJ-BQYQJAHWSA-N
Smiles Cc1cc(C(=O)\C=C\c2cc3cccc(C)c3nc2Cl)c(C)s1
InChI
InChI=1S/C19H16ClNOS/c1-11-5-4-6-14-10-15(19(20)21-18(11)14)7-8-17(22)16-9-12(2)23-13(16)3/h4-10H,1-3H3/b8-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H16ClNOS
Molecular Weight 341.85
AlogP 5.2
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 CHEMBL1940865
PubChem 57398204