Cananodine
PubChem CID: 10059898
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| Compound Synonyms | CANANODINE, 2-((5R,8R)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta(b)pyridin-8-yl)propan-2-ol, 2-[(5R,8R)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]propan-2-ol, CHEMBL476684, NSC812529, NSC-812529, 349113-15-1 |
|---|---|
| Topological Polar Surface Area | 33.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-[(5R,8R)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]propan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C15H23NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | LWYMRLDOLMZJGZ-ZYHUDNBSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.821 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.793 |
| Compound Name | Cananodine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 233.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 233.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 233.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3719774705882357 |
| Inchi | InChI=1S/C15H23NO/c1-10-5-7-12(15(3,4)17)9-14-13(10)8-6-11(2)16-14/h6,8,10,12,17H,5,7,9H2,1-4H3/t10-,12-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](CC2=C1C=CC(=N2)C)C(C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all