(S)-(+)-Ibuprofen-d3
PubChem CID: 59014963
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| Compound Synonyms | 1329643-44-8, (S)-(+)-Ibuprofen-d3, (S)-(+)-Ibuprofen D3, (2S)-3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid, (2S)-2-[4-(2-methylpropyl)phenyl](3,3,3-?H?)propanoic acid, (aS)-a-(Methyl-d3)-4-(2-methylpropyl)benzeneacetic Acid, (+)-Ibuprofen-d3, (S)-2-(4-Isobutylphenyl)propanoic Acid-d3, (S)-Ibuprofen-d3, S-(+)-p-Isobutylhydratropic Acid-d3, , (+)-Ibuprofen-d3, (S)-Ibuprofen D3, 51146-56-6 unlabeled, SCHEMBL14364959, HY-78131AS, AKOS040737112, 1ST156869D3, DA-59657, MS-23152, CS-0019818, G16050, (alphaS)-alpha-(Methyl-d3)-4-(2-methylpropyl)benzeneacetic Acid |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 3.0 |
| Molecular Complexity | 203.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C13H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HEFNNWSXXWATRW-PCXQMPHHSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -4.029 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.907 |
| Compound Name | (S)-(+)-Ibuprofen-d3 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 209.15 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 209.15 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 209.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3086804930707996 |
| Inchi | InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1/i3D3 |
| Smiles | [2H]C([2H])([2H])[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients