2-({[5-{2,6-Bis[(~3~H_3_)Methyloxy]Phenyl}-1-(7-Chloro-4-Quinolinyl)-1H-Pyrazol-3-Yl]Carbonyl}Amino)-2-Adamantanecarboxylic Acid

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Properties Simple | Detailed

Formula C32H32ClN4O5
IUPAC Name 2-[[1-(7-chloroquinolin-1-ium-4a-id-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-1-ium-5-ylium-3-carbonyl]amino]adamantane-2-carboxylic acid
Molecular Mass 588.073 g·mol−1
Heat of Formation -441.3 ± 16.7 kJ·mol−1
Dipole Moment 4.42 ± 1.08 D
Volume 648.72 Å 3
Surface Area 494.53 Å 2
HOMO Energy -9.39 ± 0.55 eV
LUMO Energy -1.39 ± eV
Point Group Symmetry C1
InChIKey DYLJVOXRWLXDIG-LWXMPVTCSA-N
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