Identifiers & Physical Properties
| CAS No. | 4262-08-2 |
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| Molecular formula | C10H7N3O2S |
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| Average molar mass | 233.25 g/mol |
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| Monoisotopic mass | 233.02589765 g/mol |
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| SMILES | O=[N+]([O-])c1ccc(Sc2ccccn2)nc1 |
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| InChIKey | YTPBBDPUVGPTBV-UHFFFAOYSA-N |
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| PubChem CID | 2801413 |
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| ChEMBL | CHEMBL1460993 |
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| DTXSID | DTXSID201103637 |
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Chemical & Physical Properties
| XLogP | 2.3 |
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| Topological polar surface area | 96.9 |
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| Hydrogen bond donors | 0 |
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| Hydrogen bond acceptors | 5 |
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| Rotatable bonds | 2 |
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| Heavy atoms | 16 |
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| Formal charge | 0 |
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| Complexity | 247 |
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| Solubility | 34.9 [ug/mL] (The mean of the results at pH 7.4) |
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