Itraconazole

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 240
Total Number of Articles : 437
PubChem 58612883
Molecular Formula

C35H38Cl2N8O4

SMILES

CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl

InChI

InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31?,35-/m0/s1

synonyms
  • itraconazole
  • SCHEMBL12392762
  • SCHEMBL18073408
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Properties
Property Value
MW 705.6 g/mol
HBD 0
HBA 9
Rotatable Bond Count 11
Exact Mass 704.2393071 g/mol
Monoisotopic Mass 704.2393071 g/mol
Heavy Atom Count 49
Isotope Atom Count 0
Atom Stereo Count 3
Covalent Unit Count 1
Complexity 1120
xlogp 5.7
Topological Polar Surface Area 101