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 | KKRFHXQTTIRHHJ-UHFFFAOYSA-N |
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Smiles | |
InChI |
|
Property Name | Value |
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Molecular Formula | C16H31N3O6S2 |
Molecular Weight | 425.56 |
AlogP | 2.62 |
Hydrogen Bond Acceptor | 5.0 |
Hydrogen Bond Donor | 2.0 |
Number of Rotational Bond | 10.0 |
Polar Surface Area | 112.04 |
Molecular species | BASE |
Aromatic Rings | 0.0 |
Heavy Atoms | 21.0 |
Resources | Reference |
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ChEMBL | CHEMBL2270424 |
PubChem | 76334117 |