(6S,7S)-3-{[(1-Allyl-2-Pyridiniumyl)Sulfinyl]Methyl}-7-{[(2E)-2-(2-Amino-1,3-Thiazol-4-Yl)-2-{[(2-Carboxy-2-Propanyl)Oxy]Imino}Acetyl]Amino}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate

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Properties Simple | Detailed

Formula C25H27N6O8S3+
IUPAC Name (6s,7s)-3-[[(1s)-1-allylpyridin-2-id-2-yl]sulfinylmethyl]-7-[[(2e)-2-(2-amino-5h-thiazol-3-ium-5-id-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 635.712 g·mol−1
Heat of Formation 2477.4 ± 16.7 kJ·mol−1
Dipole Moment 7.87 ± 1.08 D
Volume 579.11 Å 3
Surface Area 477.12 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy -2.79 ± eV
Point Group Symmetry C1
InChIKey XQIIVOIVEGLZPO-BUGHGSSKSA-N
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