3,4,5-Triacetoxybenzoic Acid
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL505054 | |
| PubChem: | 95088 | |
| IUPAC: | 3,4,5-triacetyloxybenzoic acid | |
| Standard InChI: | InChI=1S/C13H12O8/c1-6(14)19-10-4-9(13(17)18)5-11(20-7(2)15)12(10)21-8(3)16/h4-5H,1-3H3,(H,17,18) | |
| Standard InChI Key: | BJCGLAAQSUGMKB-UHFFFAOYSA-N | |
| SMILES: | CC(=O)Oc1c(OC(=O)C)cc(cc1OC(=O)C)C(=O)O | |
Molecular propeties
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| AlogP: | 1.16 | |
|---|---|---|
| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 1 | |
| Molecular Weight: | 296.05 | |
| Topological polar surface area: | 116 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.231 | |
| Number of carbons: | 13 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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