(1s,2r,3s,4r,5s,6r)-8-Azabicyclo[3.2.1]octane-1,2,3,4,6-pentol
PubChem CID: 385737
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| Compound Synonyms | Calystegine C1, (1s,2r,3s,4r,5s,6r)-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol, 156705-04-3, CHEMBL1972699, NSC677085, NSC-677085, NCI60_027468, XC175857, NS00094408 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 225.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,3S,4R,5S,6R)-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol |
| Prediction Hob | 1.0 |
| Xlogp | -3.4 |
| Molecular Formula | C7H13NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGOJRYWHKVYFQK-BIWMIDHDSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.368 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.97 |
| Compound Name | (1s,2r,3s,4r,5s,6r)-8-Azabicyclo[3.2.1]octane-1,2,3,4,6-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 191.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 191.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 191.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.1229654000000004 |
| Inchi | InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2/t2-,3+,4-,5+,6-,7+/m1/s1 |
| Smiles | C1[C@H]([C@H]2[C@H]([C@@H]([C@H]([C@@]1(N2)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all