(1S,5R)-2-[(4S)-4-Azepanylcarbamoyl]-7-Oxo-2,6-Diazabicyclo[3.2.0]Heptane-6-Sulfonic Acid

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Formula C12H20N4O5S
IUPAC Name (1s,5r)-2-[[(4s)-azepan-1-ium-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
Molecular Mass 332.376 g·mol−1
Heat of Formation -804.0 ± 16.7 kJ·mol−1
Dipole Moment 5.33 ± 1.08 D
Volume 367.9 Å 3
Surface Area 308.46 Å 2
HOMO Energy -9.28 ± 0.55 eV
LUMO Energy -0.38 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,5s)-4-[[(4s)-azepan-4-yl]carbamoyl]-6-keto-4,7-diazabicyclo[3.2.0]heptane-7-sulfonic acid
  • (1r,5s)-4-[[(4s)-azepan-4-yl]carbamoyl]-6-oxo-4,7-diazabicyclo[3.2.0]heptane-7-sulfonic acid
  • (1r,5s)-4-[[[(4s)-4-azepanyl]amino]-oxomethyl]-6-oxo-4,7-diazabicyclo[3.2.0]heptane-7-sulfonic acid
InChIKey AWYIBQKIKNJPFA-AEJSXWLSSA-N
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