1-[(2-Amino-4-Pyridyl)Methyl]-3-(2,4-Dioxo-1H-Thieno[3,4-D]Pyrimidin-3-Yl)-5-(Trifluoromethyl)Indole-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C22H16F3N5O4S++
IUPAC Name 1-[(2-amino-4-pyridyl)methyl]-3-(2,4-dioxo-1h-thieno[3,4-d]pyrimidine-1,3-diium-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
Molecular Mass 503.454 g·mol−1
Heat of Formation -910.4 ± 16.7 kJ·mol−1
Dipole Moment 5.21 ± 1.08 D
Volume 512.78 Å 3
Surface Area 419.98 Å 2
HOMO Energy -8.84 ± 0.55 eV
LUMO Energy -1.31 ± eV
Point Group Symmetry C1
InChIKey DKKCMDSCGHLOLY-UHFFFAOYSA-N
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