alendronate | SBID = 1467 | 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: 0.0
Number of H-Bond Donors: 6.0
Number of H-Bond Acceptors: 8.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C4H13NO7P2
M / g/mol: 249.096042
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: alendronate
  • Preferred Abbreviation: alendronate
  • IUPAC Name:
  • CAS:
  • CID: -552
  • InChiKey: OGSPWJRAVKPPFI-UHFFFAOYSA-N
  • InChi: InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
  • CanoSmiles: NCCCC(P(=O)(O)O)(P(=O)(O)O)O
  • IsoSmiles: OC(P(O)(O)=O)(CCCN)P(O)(O)=O