EPJ
Summary
| Name: | EPIBATIDINE |
| Synonyms: | (2R)-2-(6-CHLOROPYRIDIN-3-YL)-7-AZABICYCLO[2.2.1]HEPTANE |
| Formula: | C11 H13 Cl N2 |
| Formal charge: | 0 |
| Formula weight: | 208.687 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,2R,4S)-2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane |
| OpenEye OEToolkits | 1.5.0 | (1S,4R,5R)-5-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Clc1ncc(cc1)C3CC2NC3CC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | Clc1ccc(cn1)[C@H]2C[C@@H]3CC[C@H]2N3 |
| SMILES | CACTVS | 3.341 | Clc1ccc(cn1)[CH]2C[CH]3CC[CH]2N3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ncc1[C@H]2C[C@@H]3CC[C@H]2N3)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ncc1C2CC3CCC2N3)Cl |
| InChI | InChI | 1.03 | InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | NLPRAJRHRHZCQQ-IVZWLZJFSA-N |
