(2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-{[(2S)-2-Phenyl-2-Sulfoacetyl]Amino}-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C16H18N2O7S2
IUPAC Name (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2s)-2-phenyl-2-sulfo-acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 414.453 g·mol−1
Heat of Formation -1054.0 ± 16.7 kJ·mol−1
Dipole Moment 7.90 ± 1.08 D
Volume 443.03 Å 3
Surface Area 343.89 Å 2
HOMO Energy -9.59 ± 0.55 eV
LUMO Energy -1.07 ± eV
Point Group Symmetry C1
InChIKey JETQIUPBHQNHNZ-YAMSLAJTSA-N
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