(S)-8-Hydroxy-3-Methyl-1-Oxo-Isochroman-5-Carboxylic Acid
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL61673 | |
| PubChem: | 486250 | |
| IUPAC: | (3S)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylic acid | |
| Standard InChI: | InChI=1S/C11H10O5/c1-5-4-7-6(10(13)14)2-3-8(12)9(7)11(15)16-5/h2-3,5,12H,4H2,1H3,(H,13,14)/t5-/m0/s1 | |
| Standard InChI Key: | QRLBIKRXEQOMSF-YFKPBYRVSA-N | |
| SMILES: | C[C@@H]1OC(=O)c2c(C1)c(ccc2O)C(=O)O | |
Molecular propeties
| ||
| AlogP: | 1.19 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 2 | |
| Molecular Weight: | 222.05 | |
| Topological polar surface area: | 83.8 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.273 | |
| Number of carbons: | 11 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|