Identifiers & Physical Properties
| CAS No. | 111136-25-5 |
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| Molecular formula | C7H12O5 |
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| Average molar mass | 176.17 g/mol |
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| Monoisotopic mass | 176.06847348 g/mol |
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| SMILES | OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O |
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| InChIKey | PJPGMULJEYSZBS-VZFHVOOUSA-N |
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| PubChem CID | 5288564 |
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| ChEMBL | CHEMBL1233349 |
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| ChEBI | CHEBI:213344 |
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| DTXSID | DTXSID50415342 |
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Chemical & Physical Properties
| XLogP | -2.9 |
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| Topological polar surface area | 101 |
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| Hydrogen bond donors | 5 |
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| Hydrogen bond acceptors | 5 |
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| Rotatable bonds | 1 |
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| Heavy atoms | 12 |
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| Formal charge | 0 |
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| Complexity | 190 |
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| Drugs | Pharmaceuticals -> Listed in ZINC15 |
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