3-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-propanone
PubChem CID: 14008908
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| Compound Synonyms | SCHEMBL669096, 3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-propanone |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C11H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CJSXFEKGRAQPTL-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -0.855 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.637 |
| Compound Name | 3-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-propanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 226.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 226.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4925136 |
| Inchi | InChI=1S/C11H14O5/c1-15-9-4-7(3-8(13)6-12)5-10(16-2)11(9)14/h4-5,12,14H,3,6H2,1-2H3 |
| Smiles | COC1=CC(=CC(=C1O)OC)CC(=O)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Saxatilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Latazi (Plant) Rel Props:Source_db:cmaup_ingredients