(4S,5S,6S)-3-(6,7-Dihydro-5H-Pyrazolo[1,2-A][1,2,4]Triazol-4-Ium-6-Ylsulfanyl)-6-[(1R)-1-Hydroxyethyl]-4-Methyl-7-Oxo-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylate

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Properties Simple | Detailed

Formula C15H19N4O4S
IUPAC Name 3-(6,7-dihydro-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
Molecular Mass 351.401 g·mol−1
Heat of Formation -201.0 ± 16.7 kJ·mol−1
Dipole Moment 5.59 ± 1.08 D
Volume 391.62 Å 3
Surface Area 303.4 Å 2
HOMO Energy -8.04 ± 0.55 eV
LUMO Energy 1.94 ± eV
Point Group Symmetry C1
InChIKey MRMBZHPJVKCOMA-SCVMZPAESA-N
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