[(2S)-2,3-dihydroxypropyl] 1-hydroxy-4-methylpyrrole-2-carboxylate
PubChem CID: 14759621
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| Compound Synonyms | SCHEMBL17867448 |
|---|---|
| Topological Polar Surface Area | 91.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 223.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-2,3-dihydroxypropyl] 1-hydroxy-4-methylpyrrole-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C9H13NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXYWLZJRRKWFOC-ZETCQYMHSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | 0.204 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.704 |
| Compound Name | [(2S)-2,3-dihydroxypropyl] 1-hydroxy-4-methylpyrrole-2-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 215.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 215.079 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 215.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4311376666666664 |
| Inchi | InChI=1S/C9H13NO5/c1-6-2-8(10(14)3-6)9(13)15-5-7(12)4-11/h2-3,7,11-12,14H,4-5H2,1H3/t7-/m0/s1 |
| Smiles | CC1=CN(C(=C1)C(=O)OC[C@H](CO)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Smirnowii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients