4-Epi-Calystegine B2
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL3233945 | |
| PubChem: | 10559162 | |
| IUPAC: | (1R,2R,3R,4S,5R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol | |
| Standard InChI: | InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4-,5-,6+,7-/m1/s1 | |
| Standard InChI Key: | FXFBVZOJVHCEDO-BNWJMWRWSA-N | |
| SMILES: | O[C@@H]1[C@H]2CC[C@](N2)([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | -2.48 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 5 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 2 | |
| Molecular Weight: | 175.08 | |
| Topological polar surface area: | 93 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 1 | |
| Number of carbons: | 7 | |