Encecalin
Representations & DB's id
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| ChEBI: | CHEBI:4789 | |
|---|---|---|
| ChEMBL: | CHEMBL451983 | |
| PubChem: | 114703 | |
| IUPAC: | 1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanone | |
| Standard InChI: | InChI=1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3 | |
| Standard InChI Key: | WXVLCNREBFDEKS-UHFFFAOYSA-N | |
| SMILES: | COc1cc2OC(C)(C)C=Cc2cc1C(=O)C | |
Molecular propeties
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| AlogP: | 3.08 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 2 | |
| Molecular Weight: | 232.11 | |
| Topological polar surface area: | 35.5 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.357 | |
| Number of carbons: | 14 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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