(6R,7R)-7-{[{[(Diaminomethylene)Carbamoyl]Amino}(Phenyl)Acetyl]Amino}-3-{[(1-Methyl-1H-Tetrazol-5-Yl)Sulfanyl]Methyl}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Formula C20H22N10O5S2
IUPAC Name (6r,7r)-7-[[(2r)-2-(diaminomethylenecarbamoylamino)-2-phenyl-acetyl]amino]-3-[(1-methyl-3,4-diaza-1-azonia-2-azanidacyclopenta-3,5-dien-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 546.583 g·mol−1
Heat of Formation -206.0 ± 16.7 kJ·mol−1
Dipole Moment 6.93 ± 1.08 D
Volume 597.16 Å 3
Surface Area 504.67 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy -0.98 ± eV
Point Group Symmetry C1
InChIKey DQBHNTJTWSHHTR-XHBSWPGZSA-N
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