(+/-)-2-P-TOLYLCHROMAN-4-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 HITISLKGAFZTFZ-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)C2CC(=O)c3ccccc3O2
InChI
InChI=1S/C16H14O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-9,16H,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14O2
Molecular Weight 238.28
AlogP 3.59
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 18.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Magnaporthe grisea
- 3235.94 - - -

Cross References

Resources Reference
ChEMBL CHEMBL596690
PubChem 2802466
SureChEMBL SCHEMBL1890733
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