(2S,5R,6R)-6-Formamido-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid

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Formula C9H12N2O4S
IUPAC Name (2s,5r,6r)-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 244.268 g·mol−1
Heat of Formation -597.5 ± 16.7 kJ·mol−1
Dipole Moment 5.45 ± 1.08 D
Volume 270.01 Å 3
Surface Area 237.1 Å 2
HOMO Energy -9.35 ± 0.55 eV
LUMO Energy 2.17 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-6-formamido-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • penicillins
InChIKey MDQGTDMBVJCTBN-JCGDXUMPSA-N
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