1-[5-Hydroxy-2-(prop-1-en-2-yl)-1-benzofuran-6-yl]ethan-1-one
PubChem CID: 71336886
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| Compound Synonyms | 112936-03-5, 1-(5-Hydroxy-2-(prop-1-en-2-yl)benzofuran-6-yl)ethanone, DTXSID40764654, 1-[5-Hydroxy-2-(prop-1-en-2-yl)-1-benzofuran-6-yl]ethan-1-one |
|---|---|
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(5-hydroxy-2-prop-1-en-2-yl-1-benzofuran-6-yl)ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C13H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCOLFOJRDDQQEN-UHFFFAOYSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -3.651 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.942 |
| Compound Name | 1-[5-Hydroxy-2-(prop-1-en-2-yl)-1-benzofuran-6-yl]ethan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 216.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7581131999999995 |
| Inchi | InChI=1S/C13H12O3/c1-7(2)12-5-9-4-11(15)10(8(3)14)6-13(9)16-12/h4-6,15H,1H2,2-3H3 |
| Smiles | CC(=C)C1=CC2=CC(=C(C=C2O1)C(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients