1-{[1,3-Dimethyl-4-(Methylsulfanyl)-1H-Imidazol-3-Ium-5-Yl]Methyl}-6-Hydroxy-9H-β-Carboline-3-Carboxylate

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Formula C19H18N4O3S
IUPAC Name 3-carboxy-1-[(1,3-dimethyl-5-methylsulfanyl-imidazolidine-2,4,5-triid-4-yl)methyl]pyrido[3,4-b]indol-9-ium-6-olate
Molecular Mass 382.436 g·mol−1
Heat of Formation -0.0 ± 16.7 kJ·mol−1
Dipole Moment 27.13 ± 1.08 D
Volume 435.35 Å 3
Surface Area 350.5 Å 2
HOMO Energy -6.20 ± 0.55 eV
LUMO Energy -2.25 ± eV
Point Group Symmetry C1
InChIKey ZYIVQWCFLANCMC-UHFFFAOYSA-N
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