A1JTA
Summary
| Name: | (6~{S})-6-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid |
| Formula: | C14 H13 N O3 |
| Formal charge: | 0 |
| Formula weight: | 243.258 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (6~{S})-6-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H13NO3/c16-14(17)11-8-18-13-7-9(4-5-10(11)13)12-3-1-2-6-15-12/h1-3,6,8-9H,4-5,7H2,(H,16,17)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | DLXYMLFLJUKFHM-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1coc2C[C@H](CCc12)c3ccccn3 |
| SMILES | CACTVS | 3.385 | OC(=O)c1coc2C[CH](CCc12)c3ccccn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)[C@H]2CCc3c(coc3C2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)C2CCc3c(coc3C2)C(=O)O |
