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 ... |
InChI Key | RXNZJEAMURXNLG-VWLOTQADSA-N | |
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Smiles | ||
InChI |
|
Property Name | Value | |
---|---|---|
Molecular Formula | C27H24N2O8S | |
Molecular Weight | 536.55 | |
AlogP | 4.09 | |
Hydrogen Bond Acceptor | 8.0 | |
Hydrogen Bond Donor | 2.0 | |
Number of Rotational Bond | 7.0 | |
Polar Surface Area | 141.54 | |
Molecular species | ACID | |
Aromatic Rings | 4.0 | |
Heavy Atoms | 38.0 |
Resources | Reference | |
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ChEMBL | CHEMBL2261359 | |
PubChem | 9807200 | |
SureChEMBL | SCHEMBL803855 |