Deuterio 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecadeuterioheptanoate
PubChem CID: 10374573
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 14.0 |
| Molecular Complexity | 79.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | deuterio 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecadeuterioheptanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C7H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNWFXJYAOYHMED-AXMARENNSA-N |
| Fcsp3 | 0.8571428571428571 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Deuterio 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecadeuterioheptanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 144.187 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 144.187 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 144.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7970890343303998 |
| Inchi | InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/i1D3,2D2,3D2,4D2,5D2,6D2/hD |
| Smiles | [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O[2H] |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients