(S)-1-(6-Hydroxy-2-(1-Hydroxyprop-2-En-2-Yl)-2,3-Dihydrobenzofuran-5-Yl)Ethanone
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL462941 | |
| PubChem: | 10036992 | |
| IUPAC: | 1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone | |
| Standard InChI: | InChI=1S/C13H14O4/c1-7(6-14)12-4-9-3-10(8(2)15)11(16)5-13(9)17-12/h3,5,12,14,16H,1,4,6H2,2H3/t12-/m0/s1 | |
| Standard InChI Key: | KPJMESMRKLJVPB-LBPRGKRZSA-N | |
| SMILES: | OCC(=C)[C@H]1Oc2c(C1)cc(c(c2)O)C(=O)C | |
Molecular propeties
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| AlogP: | 1.45 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 2 | |
| Molecular Weight: | 234.09 | |
| Topological polar surface area: | 66.8 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.308 | |
| Number of carbons: | 13 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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