C55
Summary
| Name: | (7E)-4,9-dioxo-6-oxa-3,7,10-triazadodec-7-ene-1,12-dioic acid |
| Formula: | C8 H11 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 261.189 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (7E)-4,9-dioxo-6-oxa-3,7,10-triazadodec-7-ene-1,12-dioic acid (non-preferred name) |
| OpenEye OEToolkits | 3.1.0.0 | 2-[2-[[2-(2-hydroxy-2-oxoethylamino)-2-oxidanylidene-ethylidene]amino]oxyethanoylamino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CO/N=C/C(=O)NCC(=O)O)NCC(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C8H11N3O7/c12-5(9-2-7(14)15)1-11-18-4-6(13)10-3-8(16)17/h1H,2-4H2,(H,9,12)(H,10,13)(H,14,15)(H,16,17)/b11-1+ |
| InChIKey | InChI | 1.06 | XMSCOUQNHLJSRL-QQDOKKFESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CNC(=O)CO/N=C/C(=O)NCC(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CNC(=O)CON=CC(=O)NCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C(C(=O)O)NC(=O)CON=CC(=O)NCC(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C(C(=O)O)NC(=O)CON=CC(=O)NCC(=O)O |
