3-N-Butyl-4,5-Dihydrophthalide
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL2288883 | |
| PubChem: | 173843 | |
| IUPAC: | 3-butyl-4,5-dihydro-3H-2-benzofuran-1-one | |
| Standard InChI: | InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3 | |
| Standard InChI Key: | ZPIKVDODKLJKIN-UHFFFAOYSA-N | |
| SMILES: | CCCCC1OC(=O)C2=C1CCC=C2 | |
Molecular propeties
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| AlogP: | 2.75 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 2 | |
| Molecular Weight: | 192.12 | |
| Topological polar surface area: | 26.3 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.5 | |
| Number of carbons: | 12 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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