Nepicastat

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Properties Simple | Detailed

Formula C14H15F2N3S
IUPAC Name 5-(aminomethyl)-1-[(2s)-5,7-difluorotetralin-2-yl]imidazole-1,3-diium-2-thione
Molecular Mass 295.351 g·mol−1
Heat of Formation -185.1 ± 16.7 kJ·mol−1
Dipole Moment 6.86 ± 1.08 D
Volume 331.84 Å 3
Surface Area 293.54 Å 2
HOMO Energy -8.11 ± 0.55 eV
LUMO Energy -0.45 ± eV
Point Group Symmetry C1
Synonyms
  • 5-(aminomethyl)-1-[(2s)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3h-imidazole-2-thione
  • 5-(aminomethyl)-1-[(2s)-5,7-difluoro-2-tetralinyl]-3h-imidazole-2-thione
  • 5-(aminomethyl)-1-[(2s)-5,7-difluorotetralin-2-yl]-3h-imidazole-2-thione
InChIKey YZZVIKDAOTXDEB-JTQLQIEISA-N
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