Cinchotine
PubChem CID: 70946330
Connections displayed (default: 10).
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| Compound Synonyms | Cinchotine, (9S)-10,11-Dihydrocinchonan-9-ol, SCHEMBL13587363, WFJNHVWTKZUUTR-PSWNHGHYSA-N |
|---|---|
| Topological Polar Surface Area | 36.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (S)-[(5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C19H24N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | WFJNHVWTKZUUTR-PSWNHGHYSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -4.623 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.353 |
| Compound Name | Cinchotine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.662030436363637 |
| Inchi | InChI=1S/C19H24N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h3-7,9,13-14,18-19,22H,2,8,10-12H2,1H3/t13-,14?,18?,19-/m0/s1 |
| Smiles | CC[C@H]1CN2CCC1CC2[C@H](C3=CC=NC4=CC=CC=C34)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients