| ID | 1668 |
| Name | Caffeine |
| Pubchem ID | 2519 |
| KEGG ID | D00528 |
| Source | Coffea liberica |
| Type | Natural |
| Function | Smooth muscle relaxant |
| Drug Like Properties | Yes |
| Molecular Weight | 194.19 |
| Exact mass | 194.080376 |
| Molecular formula | C8H10N4O2 |
| XlogP | -0.1 |
| Topological Polar Surface Area | 58.4 |
| H-Bond Donor | 0 |
| H-Bond Acceptor | 3 |
| Rotational Bond Count | 0 |
| IUPAC Name | 1,3,7-trimethylpurine-2,6-dione |
| Structure | |
| SDF file | |
| MOL file | |
| PDB file | |
| Canonical SMILE | CN1C=NC2=C1C(=O)N(C(=O)N2C)C |
| Isomeric SMILE | N/A |
| Drugpedia | wiki |
| References | 1. Source 2. Function 3. All Records |