Quinine | SBID = 1403 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 12
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 1.0
Number of H-Bond Acceptors: 4.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C20H24N2O2
M / g/mol: 324.41676
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, typical guest, dye, drug
  • Name: Quinine
  • Preferred Abbreviation: Quinine
  • IUPAC Name:
  • CAS: 130-95-0
  • CID: -515
  • InChiKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
  • InChi: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
  • CanoSmiles: [H][C@@]1(C=C)[C@@H]2C[C@]([C@H](O)C3=CC=NC4=CC=C(OC)C=C43)([H])[N@](C1)CC2
  • IsoSmiles: [H][C@@]1(C=C)[C@@H]2C[C@]([C@H](O)C3=CC=NC4=CC=C(OC)C=C43)([H])[N@](C1)CC2