7-{[2-(2-Ammonio-1,3-Thiazol-4-Yl)-2-(Methoxyimino)-1-Oxidanidylethylidene]Amino}-3-{[(2-Methyl-6-Oxido-5-Oxo-5H-1,2,4-Triazin-2-Ium-4-Id-3-Yl)Sulfanyl]Methyl}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate

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Properties Simple | Detailed

Formula C18H19N8O7S3
IUPAC Name 7-{[2-(2-ammonio-1,3-thiazol-4-yl)-2-(methoxyimino)-1-oxidanidylethylidene]amino}-3-{[(2-methyl-6-oxido-5-oxo-5h-1,2,4-triazin-2-ium-4-id-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Mass 555.588 g·mol−1
Heat of Formation -91.3 ± 16.7 kJ·mol−1
Dipole Moment 9.52 ± 1.08 D
Volume 607.1 Å 3
Surface Area 452.17 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy -1.36 ± eV
Point Group Symmetry C1
InChIKey PGSFBGXNEHRYRA-SPQHTLEESA-O
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