N-(6-Chloro-3,3-Dimethyl-3,4-Dihydro-1-Isoquinolinyl)-3-[4-(1H-Pyrazol-4-Yl)-3-Thienyl]Alanine

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Properties Simple | Detailed

Formula C21H21ClN4O2S
IUPAC Name (2s)-2-[(6-chloro-3,3-dimethyl-4h-isoquinolin-1-yl)amino]-3-(4-pyrazol-1-ium-4-id-4-yl-3-thienyl)propanoic acid
Molecular Mass 428.935 g·mol−1
Heat of Formation -33.2 ± 16.7 kJ·mol−1
Dipole Moment 2.31 ± 1.08 D
Volume 494.25 Å 3
Surface Area 377.73 Å 2
HOMO Energy -8.73 ± 0.55 eV
LUMO Energy 2.25 ± eV
Point Group Symmetry C1
InChIKey ASNJXTHXWLJRAC-SFHVURJKSA-N
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Elements C Cl H O N S