(1R,2S,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-11-en-13-one
PubChem CID: 162961803
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2S,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-11-en-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C13H17NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NROOUNRRNXKDBP-GMXVVIOVSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -2.67 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.109 |
| Compound Name | (1R,2S,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-11-en-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 219.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 219.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 219.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9429103999999995 |
| Inchi | InChI=1S/C13H17NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h7,10-11H,1-6,8H2/t10-,11-,13+/m0/s1 |
| Smiles | C1CCN2[C@H]3CCC4=CC(=O)O[C@@]4(C3)[C@@H]2C1 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Securinega Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients