2-[(4S,7R,10S,12R)-7,10-Bis(Carboxymethyl)-12-[(4-Nitrophenyl)Methyl]-1,4,7,10-Tetrazacyclotridec-4-Yl]Acetic Acid

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Formula C22H33N5O8
IUPAC Name 2-[(4s,7r,10s,12r)-7,10-bis(carboxymethyl)-12-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclotridec-4-yl]acetic acid
Molecular Mass 495.526 g·mol−1
Heat of Formation -1063.6 ± 16.7 kJ·mol−1
Dipole Moment 8.13 ± 1.08 D
Volume 583.01 Å 3
Surface Area 429.67 Å 2
HOMO Energy -8.91 ± 0.55 eV
LUMO Energy 1.64 ± eV
Point Group Symmetry C1
InChIKey AKBKBXCGOUCZBO-GOSISDBHSA-N
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