(1R,2S,6S,9S)-2-methyl-7-oxo-8-aza-2-azoniatricyclo[6.4.0.02,6]dodecane-9-carboxylate
PubChem CID: 11379412
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,6S,9S)-2-methyl-7-oxo-8-aza-2-azoniatricyclo[6.4.0.02,6]dodecane-9-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C12H18N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LEWGEDTVGDPLGM-RZGXBDKHSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.383 |
| Rotatable Bond Count | 0.0 |
| Logd | -2.025 |
| Compound Name | (1R,2S,6S,9S)-2-methyl-7-oxo-8-aza-2-azoniatricyclo[6.4.0.02,6]dodecane-9-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.132 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 238.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2782793999999997 |
| Inchi | InChI=1S/C12H18N2O3/c1-14-7-3-5-9(14)11(15)13-8(12(16)17)4-2-6-10(13)14/h8-10H,2-7H2,1H3/t8-,9-,10+,14-/m0/s1 |
| Smiles | C[N@+]12CCC[C@H]1C(=O)N3[C@H]2CCC[C@H]3C(=O)[O-] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients