caffeine Report issue

Small molecule Approved FDA
AACT ChEMBL DrugBank Drug Central Drugs@FDA KEGG MeSH PubChem repoDB

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Chemistry

Mol. Mass

194.19

ALogP

-1.03

Rule of 5

Yes

Rule of 3

No
Details
  • SMILES: CN1C(=O)N(C)c2ncn(C)c2C1=O
  • InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
    InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
  • Chirality: Achiral Molecule
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL113   ChEMBL
caffeine *

CHEMBL1200569   ChEMBL
caffeine, citrated

3G6A5W338E   NCATS
caffeine *

Caffeine   Wikipedia

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