Ketoconazole

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 399
Total Number of Articles : 1166
PubChem 170836395
Molecular Formula

C26H28Cl2N4O4

SMILES

[2H]C([2H])([2H])C(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23?,26-/m0/s1/i1D3

synonyms
  • ketoconazole
  • 65277-42-1
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Properties
Property Value
MW 534.4 g/mol
HBD 0
HBA 6
Rotatable Bond Count 7
Exact Mass 533.1675910 g/mol
Monoisotopic Mass 533.1675910 g/mol
Heavy Atom Count 36
Isotope Atom Count 3
Atom Stereo Count 2
Covalent Unit Count 1
Complexity 735
xlogp 4.3
Topological Polar Surface Area 69.1