1WB
Summary
| Name: | 5-methoxybenzene-1,3-dicarboxylic acid |
| Formula: | C9 H8 O5 |
| Formal charge: | 0 |
| Formula weight: | 196.157 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-methoxybenzene-1,3-dicarboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 5-methoxybenzene-1,3-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cc(OC)cc(C(=O)O)c1 |
| InChI | InChI | 1.03 | InChI=1S/C9H8O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13) |
| InChIKey | InChI | 1.03 | POSMIIJADZKUPL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(cc(c1)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | COc1cc(cc(c1)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1cc(cc(c1)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1cc(cc(c1)C(=O)O)C(=O)O |
