KVD
Summary
| Name: | 5-(phenylethynyl)pyridine-3-carboxylic acid |
| Formula: | C14 H9 N O2 |
| Formal charge: | 0 |
| Formula weight: | 223.227 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(phenylethynyl)pyridine-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 5-(2-phenylethynyl)pyridine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccccc1)C#Cc2cncc(C(O)=O)c2 |
| InChI | InChI | 1.03 | InChI=1S/C14H9NO2/c16-14(17)13-8-12(9-15-10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,16,17) |
| InChIKey | InChI | 1.03 | DXJZBANECHYHRT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cncc(c1)C#Cc2ccccc2 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cncc(c1)C#Cc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C#Cc2cc(cnc2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C#Cc2cc(cnc2)C(=O)O |
