9GN
Summary
| Name: | 3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic acid |
| Formula: | C14 H14 I N O3 S |
| Formal charge: | 0 |
| Formula weight: | 403.235 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H14INO3S/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h3-6,8,17H,2,7H2,1H3,(H,18,19) |
| InChIKey | InChI | 1.03 | IUCGBTPKFYQLQH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCSc1cc(C(O)=O)c(O)c(I)c1n2cccc2 |
| SMILES | CACTVS | 3.385 | CCCSc1cc(C(O)=O)c(O)c(I)c1n2cccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCSc1cc(c(c(c1n2cccc2)I)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCSc1cc(c(c(c1n2cccc2)I)O)C(=O)O |
