Ethanone, 1-(4,6-dimethoxy-2-benzofuranyl)-
PubChem CID: 178929
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| Compound Synonyms | Calebertin, Ethanone, 1-(4,6-dimethoxy-2-benzofuranyl)-, 97094-17-2, 1-(4,6-dimethoxy-1-benzofuran-2-yl)ethanone, DTXSID30242698, 1-(4,6-Dimethoxybenzofuran-2-yl)ethanone, SCHEMBL4600109, DTXCID60165189, LJVDARVSEIAXKH-UHFFFAOYSA-N, AKOS014764127, DA-31109, 1-(4,6-Dimethoxybenzofuran-2-yl)-ethanone, 1-(4,6-Dimethoxybenzofuran-2-yl)ethan-1-one |
|---|---|
| Topological Polar Surface Area | 48.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 266.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4,6-dimethoxy-1-benzofuran-2-yl)ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C12H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJVDARVSEIAXKH-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.085 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.827 |
| Compound Name | Ethanone, 1-(4,6-dimethoxy-2-benzofuranyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 220.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8600388 |
| Inchi | InChI=1S/C12H12O4/c1-7(13)10-6-9-11(15-3)4-8(14-2)5-12(9)16-10/h4-6H,1-3H3 |
| Smiles | CC(=O)C1=CC2=C(O1)C=C(C=C2OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrostophyllum Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients