tiludronate | SBID = 1463 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -4.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 6.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C7H5ClO6P2S----
M / g/mol: 314.576522
Complexity:
Number of Conformers:

Identifiers

  • Tags: drug, charged
  • Name: tiludronate
  • Preferred Abbreviation: tiludronate
  • IUPAC Name:
  • CAS:
  • CID: -548
  • InChiKey: DKJJVAGXPKPDRL-UHFFFAOYSA-J
  • InChi: InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)/p-4
  • CanoSmiles: Clc1ccc(cc1)SC(P(=O)([O-])[O-])P(=O)([O-])[O-]
  • IsoSmiles: O=P([O-])(C([H])(P([O-])([O-])=O)SC1=CC=C(Cl)C=C1)[O-]