(6R,7R)-3-{[({4-[Bis(2-Chloroethyl)Amino]Phenyl}Carbamoyl)Oxy]Methyl}-8-Oxo-7-[(Phenylacetyl)Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C27H28Cl2N4O6S
IUPAC Name (6s,7r)-3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 607.505 g·mol−1
Heat of Formation -769.9 ± 16.7 kJ·mol−1
Dipole Moment 4.88 ± 1.08 D
Volume 679.47 Å 3
Surface Area 565.71 Å 2
HOMO Energy -8.16 ± 0.55 eV
LUMO Energy -0.68 ± eV
Point Group Symmetry C1
InChIKey YPVMPWUFEGUJOE-RDGATRHJSA-N
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Elements C Cl H O N S