Methyl Vanillate
Representations & DB's id
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| ChEBI: | CHEBI:46477 | |
|---|---|---|
| ChEMBL: | CHEMBL486214 | |
| PubChem: | 19844 | |
| IUPAC: | methyl 4-hydroxy-3-methoxybenzoate | |
| Standard InChI: | InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 | |
| Standard InChI Key: | BVWTXUYLKBHMOX-UHFFFAOYSA-N | |
| SMILES: | COC(=O)c1ccc(c(c1)OC)O | |
Molecular propeties
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| AlogP: | 1.19 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 1 | |
| Molecular Weight: | 182.06 | |
| Topological polar surface area: | 55.8 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.222 | |
| Number of carbons: | 9 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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