4-[({[(6R,7R)-2-Carboxy-7-{[(3-Chlorophenyl)Acetyl]Amino}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-En-3-Yl]Methyl}Sulfanyl)Carbonothioyl]-1,1-Dimethylpiperazin-1-Ium

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Properties Simple | Detailed

Formula C23H28ClN4O4S3+
IUPAC Name (6r,7s)-7-[[2-(3-chlorophenyl)acetyl]amino]-3-[(4,4-dimethylpiperazin-4-ium-1-carbothioyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Mass 556.141 g·mol−1
Heat of Formation -233.6 ± 16.7 kJ·mol−1
Dipole Moment 18.22 ± 1.08 D
Volume 622.01 Å 3
Surface Area 425.88 Å 2
HOMO Energy -8.15 ± 0.55 eV
LUMO Energy 1.82 ± eV
Point Group Symmetry C1
InChIKey ZWTPTPWLMRXLJE-GHTZIAJQSA-N
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