N-({2-[(5-Carbamoyl-1H-Benzimidazol-2-Yl)Methyl]-1-Methyl-1H-Benzimidazol-6-Yl}Carbonyl)-3-Phosphono-L-Alanine

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Properties Simple | Detailed

Formula C21H21N6O7P
IUPAC Name (2r)-2-[[2-[(5-carbamoylbenzimidazol-3-ium-2-ylium-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-3-phosphono-propanoic acid
Molecular Mass 500.401 g·mol−1
Heat of Formation -1126.2 ± 16.7 kJ·mol−1
Dipole Moment 7.94 ± 1.08 D
Volume 546.0 Å 3
Surface Area 470.87 Å 2
HOMO Energy -9.28 ± 0.55 eV
LUMO Energy -1.10 ± eV
Point Group Symmetry C1
InChIKey PEXFKSJDXSBOLP-HNNXBMFYSA-N
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