1-[4-Hydroxy-3,5-bis(tritritiomethoxy)phenyl]ethanone
PubChem CID: 10536340
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 6.0 |
| Molecular Complexity | 190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[4-hydroxy-3,5-bis(tritritiomethoxy)phenyl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C10H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJOBTAOGJIWAGB-KERYDJPLSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.868 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.293 |
| Compound Name | 1-[4-Hydroxy-3,5-bis(tritritiomethoxy)phenyl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.123 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.123 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 208.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2505946902844567 |
| Inchi | InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3/i2T3,3T3 |
| Smiles | [3H]C([3H])([3H])OC1=CC(=CC(=C1O)OC([3H])([3H])[3H])C(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polyalthia Nemoralis (Plant) Rel Props:Source_db:cmaup_ingredients