1-Phenylbutane-1,3-Dione
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL3186793 | |
| PubChem: | 7166 | |
| IUPAC: | 1-phenylbutane-1,3-dione | |
| Standard InChI: | InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3 | |
| Standard InChI Key: | CVBUKMMMRLOKQR-UHFFFAOYSA-N | |
| SMILES: | O=C(c1ccccc1)CC(=O)C | |
Molecular propeties
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| AlogP: | 1.85 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 1 | |
| Molecular Weight: | 162.07 | |
| Topological polar surface area: | 34.1 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.2 | |
| Number of carbons: | 10 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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