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 ... |
InChI Key | HUQXHRDKZUMWAS-UHFFFAOYSA-N | |
---|---|---|
Smiles | ||
InChI |
|
Property Name | Value | |
---|---|---|
Molecular Formula | C22H22Cl3IN2O5S | |
Molecular Weight | 659.75 | |
AlogP | 4.59 | |
Hydrogen Bond Acceptor | 5.0 | |
Hydrogen Bond Donor | 2.0 | |
Number of Rotational Bond | 9.0 | |
Polar Surface Area | 109.95 | |
Molecular species | NEUTRAL | |
Aromatic Rings | 2.0 | |
Heavy Atoms | 34.0 |
Resources | Reference | |
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ChEMBL | CHEMBL2288197 | |
PubChem | 76331097 |