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DocumentationTheobromine
2D Structure
3D Structure
Source:
| General | |
| Identifier | MM00424 |
| SMILES |
Cn1cnc2c1c(=O)[nH]c(=O)n2C
|
| InChIKey |
YAPQBXQYLJRXSA-UHFFFAOYSA-N
|
| MW [Da] |
180.17
Automatically obtained from RDkit software. |
| LogP |
-1.04
Automatically obtained from RDkit software. |
| Links | |
|
PubChem |
5429
|
|
DrugBank |
DB01412
|
|
ChEBI |
28946
|
|
PDB |
37T
|
|
ChEMBL |
CHEMBL1114
|
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+8 more
