[4-Oxo-6-(5H-Pyrimidine-1,3-Diium-5-Id-2-Ylsulfanylmethyl)Pyran-3-Yl] 4-Nitrobenzoate

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Formula C17H12N3O6S
IUPAC Name [4-oxo-6-(5h-pyrimidine-1,3-diium-5-id-2-ylsulfanylmethyl)pyran-3-yl] 4-nitrobenzoate
Molecular Mass 386.359 g·mol−1
Heat of Formation -216.5 ± 16.7 kJ·mol−1
Dipole Moment 9.51 ± 1.08 D
Volume 408.26 Å 3
Surface Area 373.44 Å 2
HOMO Energy -9.25 ± 0.55 eV
LUMO Energy -1.81 ± eV
Point Group Symmetry C1
InChIKey HBWHJDBCCMYACW-UHFFFAOYSA-O
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