9GQ
Summary
| Name: | 5-butoxy-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid |
| Formula: | C15 H16 I N O4 |
| Formal charge: | 0 |
| Formula weight: | 401.196 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 5-butoxy-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H16INO4/c1-2-3-8-21-11-9-10(15(19)20)14(18)12(16)13(11)17-6-4-5-7-17/h4-7,9,18H,2-3,8H2,1H3,(H,19,20) |
| InChIKey | InChI | 1.03 | JDSAVJOLSIWVGB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCOc1cc(C(O)=O)c(O)c(I)c1n2cccc2 |
| SMILES | CACTVS | 3.385 | CCCCOc1cc(C(O)=O)c(O)c(I)c1n2cccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O |
