IAP
Summary
| Name: | 4-IODO-ACETAMIDO PHENYLBORONIC ACID |
| Formula: | C8 H9 B I N O3 |
| Formal charge: | 0 |
| Formula weight: | 304.877 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {3-[(iodoacetyl)amino]phenyl}boronic acid |
| OpenEye OEToolkits | 1.5.0 | [3-(2-iodoethanoylamino)phenyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | ICC(=O)Nc1cc(B(O)O)ccc1 |
| SMILES_CANONICAL | CACTVS | 3.341 | OB(O)c1cccc(NC(=O)CI)c1 |
| SMILES | CACTVS | 3.341 | OB(O)c1cccc(NC(=O)CI)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | B(c1cccc(c1)NC(=O)CI)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | B(c1cccc(c1)NC(=O)CI)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12) |
| InChIKey | InChI | 1.03 | LMHXPDZPXBIIEX-UHFFFAOYSA-N |
