5,6-Dideuteriohexanal
PubChem CID: 11115998
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 2.0 |
| Molecular Complexity | 41.4 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dideuteriohexanal |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C6H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JARKCYVAAOWBJS-QDNHWIQGSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.937 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.51 |
| Compound Name | 5,6-Dideuteriohexanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 102.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 102.101 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 102.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2648738620471995 |
| Inchi | InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3/i1D,2D |
| Smiles | [2H]CC([2H])CCCC=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients