A1JFA
Summary
| Name: | 3-(4-methoxyphenyl)-4-[(1~{S})-1-oxidanylethyl]-1,2-oxazole-5-carboxylic acid |
| Formula: | C13 H13 N O5 |
| Formal charge: | 0 |
| Formula weight: | 263.246 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-(4-methoxyphenyl)-4-[(1~{S})-1-oxidanylethyl]-1,2-oxazole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H13NO5/c1-7(15)10-11(14-19-12(10)13(16)17)8-3-5-9(18-2)6-4-8/h3-7,15H,1-2H3,(H,16,17)/t7-/m0/s1 |
| InChIKey | InChI | 1.06 | OUKPMYRBFFIDOB-ZETCQYMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)c2noc(C(O)=O)c2[C@H](C)O |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)c2noc(C(O)=O)c2[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1c(noc1C(=O)O)c2ccc(cc2)OC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1c(noc1C(=O)O)c2ccc(cc2)OC)O |
