L5E
Summary
| Name: | [(7~{S})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium |
| Formula: | C11 H14 Br2 N O2 |
| Formal charge: | 1 |
| Formula weight: | 352.042 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(7~{S})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H13Br2NO2/c12-8-2-3-9(13)7-5-11(15,16)10(14)4-1-6(7)8/h2-3,10,15-16H,1,4-5,14H2/p+1/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | JKSZJUHJLDPZJQ-JTQLQIEISA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | [NH3+][C@H]1CCc2c(Br)ccc(Br)c2CC1(O)O |
| SMILES | CACTVS | 3.385 | [NH3+][CH]1CCc2c(Br)ccc(Br)c2CC1(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1Br)CC[C@@H](C(C2)(O)O)[NH3+])Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1Br)CCC(C(C2)(O)O)[NH3+])Br |
