Shikimic Acid
Representations & DB's id
| ||
| ChEBI: | CHEBI:16119 | |
|---|---|---|
| ChEMBL: | CHEMBL290345 | |
| PubChem: | 8742 | |
| IUPAC: | (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid | |
| Standard InChI: | InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 | |
| Standard InChI Key: | JXOHGGNKMLTUBP-HSUXUTPPSA-N | |
| SMILES: | O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O | |
Molecular propeties
| ||
| AlogP: | -1.52 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 4 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 1 | |
| Molecular Weight: | 174.05 | |
| Topological polar surface area: | 98 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.714 | |
| Number of carbons: | 7 | |