[(1S,2R,4S,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-phenylprop-2-enoate
PubChem CID: 21155831
Connections displayed (default: 10).
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| Topological Polar Surface Area | 42.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2R,4S,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C17H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JJNVDCBKBUSUII-ANMDTKTJSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -3.674 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.861 |
| Compound Name | [(1S,2R,4S,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-phenylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 285.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 285.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9803551714285716 |
| Inchi | InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12?,13-,14+,15+,16- |
| Smiles | CN1[C@@H]2CC(C[C@H]1[C@@H]3[C@H]2O3)OC(=O)C(=C)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients