J86
Summary
| Name: | [(1S)-1-[[7-bromanyl-2,3-bis(oxidanylidene)-1,4-dihydroquinoxalin-5-yl]methylamino]ethyl]phosphonic acid |
| Formula: | C11 H13 Br N3 O5 P |
| Formal charge: | 0 |
| Formula weight: | 378.116 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{S})-1-[[7-bromanyl-2,3-bis(oxidanylidene)-1,4-dihydroquinoxalin-5-yl]methylamino]ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H13BrN3O5P/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8/h2-3,5,13H,4H2,1H3,(H,14,16)(H,15,17)(H2,18,19,20)/t5-/m0/s1 |
| InChIKey | InChI | 1.03 | DPFHVUSPVHRVFL-YFKPBYRVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NCc1cc(Br)cc2NC(=O)C(=O)Nc12)[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](NCc1cc(Br)cc2NC(=O)C(=O)Nc12)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](NCc1cc(cc2c1NC(=O)C(=O)N2)Br)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(NCc1cc(cc2c1NC(=O)C(=O)N2)Br)P(=O)(O)O |
