Record No. 1 of 1

ID1668
NameCaffeine
Pubchem ID2519
KEGG IDD00528
SourceCoffea liberica
TypeNatural
FunctionSmooth muscle relaxant
Drug Like PropertiesYes
Molecular Weight194.19
Exact mass194.080376
Molecular formulaC8H10N4O2
XlogP-0.1
Topological Polar Surface Area58.4
H-Bond Donor0
H-Bond Acceptor3
Rotational Bond Count0
IUPAC Name1,3,7-trimethylpurine-2,6-dione
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILEN/A
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