Chemical compound

Theobromine

3,7-dimethylpurine-2,6-dione

C7H8N4O2

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SMILES

CN1C=NC2=C1C(=O)NC(=O)N2C

Properties

Formula: C7H8N4O2
Molecular weight: 180.16 g/mol
PubChem CID: 5429
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
XLogP: -0.8
TPSA: 67.2 Å²
H-bond donors: 1
H-bond acceptors: 3

API access

/api/molecule?name=Theobromine

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