Caffeine | SBID = 707 | Compound | Pubchem logo

Struc Structure

Molecular Properties

Interactions: 3
PubChem TPSA/Å2: 58.4
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): -0.1
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 3.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 0.0
3D Volume/Å3: 143.9
Sum Formula: C8H10N4O2
M / g/mol: 194.19
Complexity: 293.0
Number of Conformers: 1.0

Identifiers

  • Tags: typical guest, drug
  • Name: Caffeine
  • Preferred Abbreviation: Caffeine
  • IUPAC Name: 1,3,7-trimethylpurine-2,6-dione
  • CAS: 58-08-2
  • CID: 2519
  • InChiKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
  • InChi: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
  • CanoSmiles: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
  • IsoSmiles: CN1C=NC2=C1C(=O)N(C(=O)N2C)C