Salicyl-3,4,5,6-d4-aldehyde-d
PubChem CID: 517401
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Salicyl-3,4,5,6-d4-aldehyde-d |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 5.0 |
| Molecular Complexity | 101.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | deuterio-(2,3,4,5-tetradeuterio-6-hydroxyphenyl)methanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C7H6O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMQUZDBALVYZAC-RALIUCGRSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.121 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.158 |
| Compound Name | Salicyl-3,4,5,6-d4-aldehyde-d |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 127.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 127.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 127.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1959850884513332 |
| Inchi | InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H/i1D,2D,3D,4D,5D |
| Smiles | [2H]C1=C(C(=C(C(=C1[2H])C(=O)[2H])O)[2H])[2H] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients