3-Hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-one
PubChem CID: 57409880
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 255.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C11H12O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NIQTXYHOBXGIAF-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.413 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.975 |
| Compound Name | 3-Hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 224.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6468143999999998 |
| Inchi | InChI=1S/C11H12O5/c1-14-9-4-7(8(13)2-3-12)5-10-11(9)16-6-15-10/h4-5,12H,2-3,6H2,1H3 |
| Smiles | COC1=CC(=CC2=C1OCO2)C(=O)CCO |
| Nring | 2.0 |
| 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