ST1
Summary
| Name: | 4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID |
| Formula: | C9 H8 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 240.17 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-(acetylamino)-3-hydroxy-5-nitrobenzoic acid |
| OpenEye OEToolkits | 1.5.0 | 4-acetamido-3-hydroxy-5-nitro-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-][N+](=O)c1cc(cc(O)c1NC(=O)C)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)Nc1c(O)cc(cc1[N+]([O-])=O)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(=O)Nc1c(O)cc(cc1[N+]([O-])=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)Nc1c(cc(cc1O)C(=O)O)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)Nc1c(cc(cc1O)C(=O)O)[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C9H8N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15) |
| InChIKey | InChI | 1.03 | JIDRTCHFBHJIDG-UHFFFAOYSA-N |
