6-(2-Aminoethyl)-2,3-dihydroxybenzenesulfonic acid
PubChem CID: 13737205
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| Compound Synonyms | CHEMBL4287069 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(2-aminoethyl)-2,3-dihydroxybenzenesulfonic acid |
| Prediction Hob | 1.0 |
| Xlogp | -2.4 |
| Molecular Formula | C8H11NO5S |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBCGLIOIYPKRDF-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -0.772 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.838 |
| Compound Name | 6-(2-Aminoethyl)-2,3-dihydroxybenzenesulfonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 233.036 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 233.036 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 233.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.1593810000000001 |
| Inchi | InChI=1S/C8H11NO5S/c9-4-3-5-1-2-6(10)7(11)8(5)15(12,13)14/h1-2,10-11H,3-4,9H2,(H,12,13,14) |
| Smiles | C1=CC(=C(C(=C1CCN)S(=O)(=O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients