9GT
Summary
| Name: | 3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid |
| Formula: | C14 H12 I N O4 |
| Formal charge: | 0 |
| Formula weight: | 385.154 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H12INO4/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h2-6,8,17H,1,7H2,(H,18,19) |
| InChIKey | InChI | 1.03 | AITKRWKTZZLHEV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cc(OCC=C)c(n2cccc2)c(I)c1O |
| SMILES | CACTVS | 3.385 | OC(=O)c1cc(OCC=C)c(n2cccc2)c(I)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C=CCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C=CCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O |
