MNB
Summary
| Name: | 5-MERCAPTO-2-NITRO-BENZOIC ACID |
| Formula: | C7 H5 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 199.184 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-nitro-5-sulfanylbenzoic acid |
| OpenEye OEToolkits | 1.5.0 | 2-nitro-5-sulfanyl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=[N+]([O-])c1c(cc(S)cc1)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)c1cc(S)ccc1[N+]([O-])=O |
| SMILES | CACTVS | 3.341 | OC(=O)c1cc(S)ccc1[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1S)C(=O)O)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1S)C(=O)O)[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10) |
| InChIKey | InChI | 1.03 | GANZODCWZFAEGN-UHFFFAOYSA-N |
