5QM
Summary
| Name: | 3-(isoquinolin-7-yl)prop-2-yn-1-ol |
| Formula: | C12 H9 N O |
| Formal charge: | 0 |
| Formula weight: | 183.206 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(isoquinolin-7-yl)prop-2-yn-1-ol |
| OpenEye OEToolkits | 1.7.6 | 3-isoquinolin-7-ylprop-2-yn-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCC#Cc1cc2c(cc1)ccnc2 |
| InChI | InChI | 1.03 | InChI=1S/C12H9NO/c14-7-1-2-10-3-4-11-5-6-13-9-12(11)8-10/h3-6,8-9,14H,7H2 |
| InChIKey | InChI | 1.03 | WXHANIFKRWTEBS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCC#Cc1ccc2ccncc2c1 |
| SMILES | CACTVS | 3.385 | OCC#Cc1ccc2ccncc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc2c1ccnc2)C#CCO |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc2c1ccnc2)C#CCO |
