A1CT6
Summary
| Name: | 5-(hex-1-yn-1-yl)pyridine-3-carboxylic acid |
| Formula: | C12 H13 N O2 |
| Formal charge: | 0 |
| Formula weight: | 203.237 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-(hex-1-yn-1-yl)pyridine-3-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 5-hex-1-ynylpyridine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC(=O)c1cc(C#CCCCC)cnc1 |
| InChI | InChI | 1.06 | InChI=1S/C12H13NO2/c1-2-3-4-5-6-10-7-11(12(14)15)9-13-8-10/h7-9H,2-4H2,1H3,(H,14,15) |
| InChIKey | InChI | 1.06 | FKWDNFDBDZUPIQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCC#Cc1cncc(c1)C(O)=O |
| SMILES | CACTVS | 3.385 | CCCCC#Cc1cncc(c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCCCC#Cc1cc(cnc1)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCCC#Cc1cc(cnc1)C(=O)O |
