2-[[(2S)-2,3-dihydroxypropyl]amino]ethanesulfonic acid
PubChem CID: 162939683
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 196.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[[(2S)-2,3-dihydroxypropyl]amino]ethanesulfonic acid |
| Prediction Hob | 1.0 |
| Xlogp | -4.9 |
| Molecular Formula | C5H13NO5S |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMCQSLSABBLTGP-YFKPBYRVSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.544 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.765 |
| Compound Name | 2-[[(2S)-2,3-dihydroxypropyl]amino]ethanesulfonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 199.051 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 199.051 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 199.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.4077864000000004 |
| Inchi | InChI=1S/C5H13NO5S/c7-4-5(8)3-6-1-2-12(9,10)11/h5-8H,1-4H2,(H,9,10,11)/t5-/m0/s1 |
| Smiles | C(CS(=O)(=O)O)NC[C@@H](CO)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:cmaup_ingredients