2,2,2-Trideuterio-1-(2-hydroxy-4-methoxyphenyl)ethanone
PubChem CID: 11816097
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 3.0 |
| Molecular Complexity | 167.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,2-trideuterio-1-(2-hydroxy-4-methoxyphenyl)ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C9H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UILPJVPSNHJFIK-FIBGUPNXSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.029 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.633 |
| Compound Name | 2,2,2-Trideuterio-1-(2-hydroxy-4-methoxyphenyl)ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 169.082 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 169.082 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 169.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3084046930707998 |
| Inchi | InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3/i1D3 |
| Smiles | [2H]C([2H])([2H])C(=O)C1=C(C=C(C=C1)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Primula Auricula (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Primula Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Vincetoxicum Pycnostelma (Plant) Rel Props:Source_db:cmaup_ingredients