3-{5-[Bis(2-Chloroethyl)Amino]-1-Phenyl-1H-Benzimidazol-2-Yl}Alanine

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Formula C20H22Cl2N4O2
IUPAC Name (2s)-2-amino-3-[5-[bis(2-chloroethyl)amino]-1-phenyl-benzimidazol-1-ium-2-yl]propanoic acid
Molecular Mass 421.320 g·mol−1
Heat of Formation -165.7 ± 16.7 kJ·mol−1
Dipole Moment 5.93 ± 1.08 D
Volume 481.24 Å 3
Surface Area 406.02 Å 2
HOMO Energy -8.71 ± 0.55 eV
LUMO Energy -0.73 ± eV
Point Group Symmetry C1
InChIKey NMSSNIMMZNQSNV-INIZCTEOSA-N
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Elements H C N O Cl