9GK
Summary
| Name: | 3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid |
| Formula: | C19 H16 I N O4 |
| Formal charge: | 0 |
| Formula weight: | 449.239 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H16INO4/c20-16-17(21-9-4-5-10-21)15(12-14(18(16)22)19(23)24)25-11-8-13-6-2-1-3-7-13/h1-7,9-10,12,22H,8,11H2,(H,23,24) |
| InChIKey | InChI | 1.03 | SLRGCKWWQXFSSN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cc(OCCc2ccccc2)c(n3cccc3)c(I)c1O |
| SMILES | CACTVS | 3.385 | OC(=O)c1cc(OCCc2ccccc2)c(n3cccc3)c(I)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CCOc2cc(c(c(c2n3cccc3)I)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CCOc2cc(c(c(c2n3cccc3)I)O)C(=O)O |
