3-Hydroxy-1-(3-hydroxy-4,5-dimethoxyphenyl)propan-1-one
PubChem CID: 57409879
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-1-(3-hydroxy-4,5-dimethoxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C11H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GEBWXMCCQWXQLP-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -1.524 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.831 |
| Compound Name | 3-Hydroxy-1-(3-hydroxy-4,5-dimethoxyphenyl)propan-1-one |
| 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 | -1.4673135999999993 |
| Inchi | InChI=1S/C11H14O5/c1-15-10-6-7(8(13)3-4-12)5-9(14)11(10)16-2/h5-6,12,14H,3-4H2,1-2H3 |
| Smiles | COC1=CC(=CC(=C1OC)O)C(=O)CCO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients