LIT
Summary
| Name: | {[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID |
| Formula: | C8 H5 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 271.207 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CSc1nnc(o1)c2oc([N+]([O-])=O)cc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CSc1oc(nn1)c2oc(cc2)[N+]([O-])=O |
| SMILES | CACTVS | 3.341 | OC(=O)CSc1oc(nn1)c2oc(cc2)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(oc1c2nnc(o2)SCC(=O)O)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(oc1c2nnc(o2)SCC(=O)O)[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13) |
| InChIKey | InChI | 1.03 | ITBNJCVIFHSKRL-UHFFFAOYSA-N |
