5-CHLORO-4-HEXYL-2H-BENZO[B][1,4]THIAZIN-3(4H)-ONE

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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 VZSJXZIRQPPOKO-UHFFFAOYSA-N
Smiles CCCCCCN1C(=O)CSc2cccc(Cl)c12
InChI
InChI=1S/C14H18ClNOS/c1-2-3-4-5-9-16-13(17)10-18-12-8-6-7-11(15)14(12)16/h6-8H,2-5,9-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18ClNOS
Molecular Weight 283.82
AlogP 4.29
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 45.61
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0

Cross References

Resources Reference
ChEMBL CHEMBL2234101
PubChem 76322382
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