montelukast

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 305
Total Number of Articles : 403
PubChem 5281040
Molecular Formula

C35H36ClNO3S

SMILES

CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O

InChI

InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1

synonyms
  • montelukast
  • 158966-92-8
  • Singulair
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Properties
Property Value
MW 586.2 g/mol
HBD 2
HBA 5
Rotatable Bond Count 12
Exact Mass 585.2104429 g/mol
Monoisotopic Mass 585.2104429 g/mol
Heavy Atom Count 41
Isotope Atom Count 0
Atom Stereo Count 1
Covalent Unit Count 1
Complexity 891
xlogp 7.7
Topological Polar Surface Area 95.7