3'-(4-METHYL-PHENYL)-4'-PHENYL-4'H-SPIRO[THIOCHROMENE-3,5'-ISOXAZOL]-4(1H)-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 HVHWFKMMTJPPHQ-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)C2=NOC3(CSc4ccccc4C3=O)C2c5ccccc5
InChI
InChI=1S/C24H19NO2S/c1-16-11-13-18(14-12-16)22-21(17-7-3-2-4-8-17)24(27-25-22)15-28-20-10-6-5-9-19(20)23(24)26/h2-14,21H,15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H19NO2S
Molecular Weight 385.48
AlogP 5.31
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 63.96
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2282899
PubChem 76327208
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