2WQ
Summary
| Name: | [5-fluoro-2-(prop-2-yn-1-ylcarbamoyl)phenoxy]acetic acid |
| Formula: | C12 H10 F N O4 |
| Formal charge: | 0 |
| Formula weight: | 251.211 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [5-fluoro-2-(prop-2-yn-1-ylcarbamoyl)phenoxy]acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[5-fluoranyl-2-(prop-2-ynylcarbamoyl)phenoxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)COc1cc(F)ccc1C(=O)NCC#C |
| InChI | InChI | 1.03 | InChI=1S/C12H10FNO4/c1-2-5-14-12(17)9-4-3-8(13)6-10(9)18-7-11(15)16/h1,3-4,6H,5,7H2,(H,14,17)(H,15,16) |
| InChIKey | InChI | 1.03 | PZTOBGBKDQCKIG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)COc1cc(F)ccc1C(=O)NCC#C |
| SMILES | CACTVS | 3.385 | OC(=O)COc1cc(F)ccc1C(=O)NCC#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C#CCNC(=O)c1ccc(cc1OCC(=O)O)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | C#CCNC(=O)c1ccc(cc1OCC(=O)O)F |
