1-(6,7-Dimethoxy-1,3-benzodioxol-4-yl)ethanone
PubChem CID: 162844025
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(6,7-dimethoxy-1,3-benzodioxol-4-yl)ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C11H12O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DBOBHAFGEZXWTC-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.332 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.203 |
| Compound Name | 1-(6,7-Dimethoxy-1,3-benzodioxol-4-yl)ethanone |
| 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 | -2.1664143999999994 |
| Inchi | InChI=1S/C11H12O5/c1-6(12)7-4-8(13-2)10(14-3)11-9(7)15-5-16-11/h4H,5H2,1-3H3 |
| Smiles | CC(=O)C1=CC(=C(C2=C1OCO2)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colubrina Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mosla Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Orthosiphon Wulfenioides (Plant) Rel Props:Source_db:cmaup_ingredients