{(4R,5S)-5-[(1S,2R)-1-Carboxy-2-Hydroxypropyl]-3-[(6S)-6,7-Dihydro-5H-Pyrazolo[1,2-A][1,2,4]Triazol-4-Ium-6-Ylsulfanyl]-4-Methyl-4,5-Dihydro-1H-Pyrrol-2-Yl}(Hydroxy)Methanolate

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Formula C15H23N4O5S
IUPAC Name {(4r,5s)-5-[(1s,2r)-1-carboxy-2-hydroxypropyl]-3-[(6s)-6,7-dihydro-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl]-4-methyl-4,5-dihydro-1h-pyrrol-2-yl}(hydroxy)methanolate
Molecular Mass 371.432 g·mol−1
Heat of Formation -530.8 ± 16.7 kJ·mol−1
Dipole Moment 5.97 ± 1.08 D
Volume 413.35 Å 3
Surface Area 342.36 Å 2
HOMO Energy -7.74 ± 0.55 eV
LUMO Energy -0.35 ± eV
Point Group Symmetry C1
InChIKey GJACIOMQYIQIKX-DKAFMORCSA-N
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