2-[(1S,4S,6S,7S,10R)-4,7,10-Tris(Carboxymethyl)-6-[(4-Nitrophenyl)Methyl]-1,4,7,10-Tetrazacyclododec-1-Yl]Acetic Acid

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Formula C23H33N5O10
IUPAC Name 2-[(1s,4s,6s,7s,10r)-4,7,10-tris(carboxymethyl)-6-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular Mass 539.536 g·mol−1
Heat of Formation -1389.3 ± 16.7 kJ·mol−1
Dipole Moment 11.32 ± 1.08 D
Volume 620.38 Å 3
Surface Area 453.21 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy 2.26 ± eV
Point Group Symmetry C1
InChIKey KSNUUMOGSLJHCB-IBGZPJMESA-N
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