3-({[(6R,7R)-7-{[(2E)-2-(2-Amino-1,3-Thiazol-4-Yl)-2-(Methoxyimino)Acetyl]Amino}-2-Carboxy-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-En-3-Yl]Methyl}Sulfanyl)-2-Methyl-5,6-Dioxo-5,6-Dihydro-2H-1,2,4-Triazin-1-Ide

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Properties Simple | Detailed

Formula C18H13N8O7S3
IUPAC Name 3-({[(6r,7r)-7-{[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-2-methyl-5,6-dioxo-5,6-dihydro-2h-1,2,4-triazin-1-ide
Molecular Mass 549.540 g·mol−1
Heat of Formation 1245.5 ± 16.7 kJ·mol−1
Dipole Moment 13.41 ± 1.08 D
Volume 564.66 Å 3
Surface Area 455.39 Å 2
HOMO Energy -8.92 ± 0.55 eV
LUMO Energy -3.44 ± eV
Point Group Symmetry C1
InChIKey PGSFBGXNEHRYRA-SPQHTLEESA-L
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