ibandronate | SBID = 1466 | 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: 5.0
Number of H-Bond Acceptors: 8.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C9H23NO7P2
M / g/mol: 319.228942
Complexity:
Number of Conformers:

Identifiers

  • Tags: drug
  • Name: ibandronate
  • Preferred Abbreviation: ibandronate
  • IUPAC Name:
  • CAS:
  • CID: -551
  • InChiKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
  • InChi: InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
  • CanoSmiles: CCCCCN(CCC(P(=O)(O)O)(P(=O)(O)O)O)C
  • IsoSmiles: CCCCCN(CCC(P(O)(O)=O)(P(O)(O)=O)O)C