KVA
Summary
| Name: | 4-[3,4-bis(fluoranyl)pyrrol-1-yl]-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid |
| Formula: | C11 H5 F2 I2 N O3 |
| Formal charge: | 0 |
| Formula weight: | 490.968 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[3,4-bis(fluoranyl)pyrrol-1-yl]-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C11H5F2I2NO3/c12-5-2-16(3-6(5)13)9-7(14)1-4(11(18)19)10(17)8(9)15/h1-3,17H,(H,18,19) |
| InChIKey | InChI | 1.06 | FESMMSZGNQNLCH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cc(I)c(n2cc(F)c(F)c2)c(I)c1O |
| SMILES | CACTVS | 3.385 | OC(=O)c1cc(I)c(n2cc(F)c(F)c2)c(I)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(c(c(c(c1I)n2cc(c(c2)F)F)I)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(c(c(c(c1I)n2cc(c(c2)F)F)I)O)C(=O)O |
