3-(4-{(2Z)-2-[4-{[(2S)-2-(3-Chlorophenyl)-2-Hydroxyethyl]Amino}-2-Oxo-3(2H)-Pyridinylidene]-7-Methyl-2,3-Dihydro-1H-Benzimidazol-5-Yl}-1-Piperazinyl)Propanenitrile

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Properties Simple | Detailed

Formula C28H32ClN7O2
IUPAC Name 3-[4-[(2e)-2-[4-[[(2s)-2-(3-chlorophenyl)-2-hydroxy-ethyl]amino]-2-oxo-pyridin-1-ium-3-ylidene]-7-methyl-1,3-dihydrobenzimidazole-5,7a-diid-5-yl]piperazin-1-yl]propanenitrile
Molecular Mass 534.052 g·mol−1
Heat of Formation 121.9 ± 16.7 kJ·mol−1
Dipole Moment 6.34 ± 1.08 D
Volume 624.75 Å 3
Surface Area 537.65 Å 2
HOMO Energy -8.32 ± 0.55 eV
LUMO Energy -1.27 ± eV
Point Group Symmetry C1
InChIKey ATYVNAJZCAQFEZ-GJSRYIRCSA-N
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Elements H C N O Cl