(2S,3R)-4-(1,5-Diaza-3-Azoniabicyclo[3.3.0]Octa-2,3-Dien-7-Ylsulfanyl)-2-[(1S,2R)-1-Formyl-2-Hydroxy-Propyl]-3-Methyl-2,3-Dihydro-1H-Pyrrole-5-Carboxylate

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Formula C15H21N4O4S
IUPAC Name (2s,3r)-4-(1,5-diaza-3-azoniabicyclo[3.3.0]octa-2,3-dien-7-ylsulfanyl)-2-[(1s,2r)-1-formyl-2-hydroxy-propyl]-3-methyl-2,3-dihydro-1h-pyrrole-5-carboxylate
Molecular Mass 353.417 g·mol−1
Heat of Formation -193.1 ± 16.7 kJ·mol−1
Dipole Moment 14.21 ± 1.08 D
Volume 398.25 Å 3
Surface Area 335.94 Å 2
HOMO Energy -7.59 ± 0.55 eV
LUMO Energy -2.44 ± eV
Point Group Symmetry C1
InChIKey NBQWSYPNPHBKRU-CNVPUSNMSA-N
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