Theobromine
Representations & DB's id
| ||
| ChEBI: | CHEBI:28946 | |
|---|---|---|
| ChEMBL: | CHEMBL1114 | |
| PubChem: | 5429 | |
| IUPAC: | 3,7-dimethylpurine-2,6-dione | |
| Standard InChI: | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) | |
| Standard InChI Key: | YAPQBXQYLJRXSA-UHFFFAOYSA-N | |
| SMILES: | Cn1cnc2c1c(O)nc(=O)n2C | |
Molecular propeties
| ||
| AlogP: | -1.04 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 2 | |
| Molecular Weight: | 180.06 | |
| Topological polar surface area: | 67.2 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.286 | |
| Number of carbons: | 7 | |