[(1S)-1-[[4-[(3-Chlorophenyl)Methyl]Piperazin-1-Yl]Methyl]-2-(1,3-Dimethyl-2,6-Dioxo-Purin-9-Ium-5-Id-7-Yl)Ethyl] Benzoate

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Properties Simple | Detailed

Formula C28H32ClN6O4
IUPAC Name [(1s)-1-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(1,3-dimethyl-2,6-dioxo-purin-9-ium-5-id-7-yl)ethyl] benzoate
Molecular Mass 552.044 g·mol−1
Heat of Formation -358.4 ± 16.7 kJ·mol−1
Dipole Moment 2.51 ± 1.08 D
Volume 645.56 Å 3
Surface Area 494.87 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy 2.50 ± eV
Point Group Symmetry C1
InChIKey VPRKAFBVZZTAET-KAVZGVEFSA-P
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Elements H C N O Cl