2,3,3-trideuterio-2,3-dihydroxy(1,2-13C2)propanoic acid
PubChem CID: 10887854
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 5.0 |
| Molecular Complexity | 69.3 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,3-trideuterio-2,3-dihydroxy(1,2-13C2)propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.5 |
| Molecular Formula | C3H6O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBNPOMFGQQGHHO-LJQSZPFLSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.734 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.654 |
| Compound Name | 2,3,3-trideuterio-2,3-dihydroxy(1,2-13C2)propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 111.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 111.052 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 111.08 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.5546039069132002 |
| Inchi | InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/i1D2,2+1D,3+1 |
| Smiles | [2H]C([2H])([13C]([2H])([13C](=O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients