NIC
Summary
| Name: | NITROISOCITRIC ACID |
| Formula: | C5 H7 N O7 |
| Formal charge: | 0 |
| Formula weight: | 193.112 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2,3-dideoxy-3-nitro-L-threo-pentaric acid |
| OpenEye OEToolkits | 1.5.0 | (2R,3S)-2-hydroxy-3-nitro-pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(O)C([N+]([O-])=O)CC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]([C@H](CC(O)=O)[N+]([O-])=O)C(O)=O |
| SMILES | CACTVS | 3.341 | O[CH]([CH](CC(O)=O)[N+]([O-])=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C([C@@H]([C@H](C(=O)O)O)[N+](=O)[O-])C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C(C(C(=O)O)O)[N+](=O)[O-])C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C5H7NO7/c7-3(8)1-2(6(12)13)4(9)5(10)11/h2,4,9H,1H2,(H,7,8)(H,10,11)/t2-,4+/m0/s1 |
| InChIKey | InChI | 1.03 | ZTJSGPUFCRRTOT-ZAFYKAAXSA-N |
