A1B6S
Summary
| Name: | (6~{R})-6-(1-oxidanylpyridin-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid |
| Formula: | C14 H14 N O4 |
| Formal charge: | 0 |
| Formula weight: | 260.265 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (6~{R})-6-(1-oxidanylpyridin-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H14NO4/c16-14(17)11-8-19-13-7-9(4-5-10(11)13)12-3-1-2-6-15(12)18/h1-3,6,8-9,18H,4-5,7H2,(H,16,17)/t9-/m1/s1 |
| InChIKey | InChI | 1.06 | XFZVYAJUZFOSJD-SECBINFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1coc2C[C@@H](CCc12)c3cccc[n]3O |
| SMILES | CACTVS | 3.385 | OC(=O)c1coc2C[CH](CCc12)c3cccc[n]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c(c2c(o1)C[C@@H](CC2)C3=[N](C=CC=C3)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c(c2c(o1)CC(CC2)C3=[N](C=CC=C3)O)C(=O)O |
