A1ESQ
Summary
| Name: | Crisugabalin |
| Formula: | C12 H19 N O2 |
| Formal charge: | 0 |
| Formula weight: | 209.285 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H19NO2/c13-6-12(5-11(14)15)9-2-1-7-3-8(9)10(12)4-7/h7-10H,1-6,13H2,(H,14,15)/t7-,8-,9+,10-,12-/m0/s1 |
| InChIKey | InChI | 1.06 | WCEFMBSFXJUREW-LIJGXYGRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@@]1(CC(O)=O)[C@@H]2CC[C@H]3C[C@@H]2[C@@H]1C3 |
| SMILES | CACTVS | 3.385 | NC[C]1(CC(O)=O)[CH]2CC[CH]3C[CH]2[CH]1C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1C[C@@H]2[C@@H]3C[C@H]1C[C@@H]3[C@@]2(CC(=O)O)CN |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CC2C3CC1CC3C2(CC(=O)O)CN |
