Itraconazole

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Properties Simple | Detailed

Formula C35H38Cl2N8O4
IUPAC Name 2-[(2s)-butan-2-yl]-4-[4-[4-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
Molecular Mass 705.633 g·mol−1
Heat of Formation -70.6 ± 16.7 kJ·mol−1
Dipole Moment 5.50 ± 1.08 D
Volume 794.21 Å 3
Surface Area 616.73 Å 2
HOMO Energy -8.27 ± 0.55 eV
LUMO Energy 2.32 ± eV
Point Group Symmetry C1
InChIKey VHVPQPYKVGDNFY-TUJWMRSMSA-N
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Elements H C N O Cl