Esculin hydrate
Representations & DB's id
| ||
| ChEBI: | CHEBI:73111 | |
|---|---|---|
| ChEMBL: | CHEMBL1718108 | |
| PubChem: | 16211025 | |
| IUPAC: | 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one,hydrate | |
| Standard InChI: | InChI=1S/C15H16O9.H2O/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17;/h1-4,10,12-17,19-21H,5H2;1H2/t10-,12-,13+,14-,15-;/m1./s1 | |
| Standard InChI Key: | CQYPGSKIFJFVDQ-QWFKVUSTSA-N | |
| SMILES: | OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O.O | |
Molecular propeties
| ||
| AlogP: | -1.32 | |
|---|---|---|
| Hydrogen bonds acceptors: | 9 | |
| Hydrogen bonds donors: | 5 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 3 | |
| Molecular Weight: | 340.08 | |
| Topological polar surface area: | 147 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.4 | |
| Number of carbons: | 15 | |