9W9
Summary
| Name: | 3-oxidanylbenzenecarbonitrile |
| Synonyms: | Darunavir TMC114; UIC-94017 |
| Formula: | C7 H5 N O |
| Formal charge: | 0 |
| Formula weight: | 119.121 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-oxidanylbenzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H |
| InChIKey | InChI | 1.06 | SGHBRHKBCLLVCI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cccc(c1)C#N |
| SMILES | CACTVS | 3.385 | Oc1cccc(c1)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)O)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)O)C#N |
