(1S,2R)-1-(3-hydroxy-4-methoxyphenyl)propane-1,2,3-triol
PubChem CID: 162867964
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| Topological Polar Surface Area | 90.2 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 187.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,2R)-1-(3-hydroxy-4-methoxyphenyl)propane-1,2,3-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C10H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WPEUBFLVMPDJMI-SCZZXKLOSA-N |
| Fcsp3 | 0.4 |
| Logs | -0.165 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.227 |
| Compound Name | (1S,2R)-1-(3-hydroxy-4-methoxyphenyl)propane-1,2,3-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 214.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 214.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8095454 |
| Inchi | InChI=1S/C10H14O5/c1-15-9-3-2-6(4-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]([C@@H](CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients