(2r)-3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol
PubChem CID: 101154580
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| Compound Synonyms | CHEMBL3326612, (2r)-3-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C10H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QGFJORGLNPWXMK-MRVPVSSYSA-N |
| Fcsp3 | 0.4 |
| Logs | -0.182 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.185 |
| Compound Name | (2r)-3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 198.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 198.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.222894457142857 |
| Inchi | InChI=1S/C10H14O4/c1-14-10-5-7(2-3-9(10)13)4-8(12)6-11/h2-3,5,8,11-13H,4,6H2,1H3/t8-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@H](CO)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Afra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Epipactis Palustris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Piper Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients