1-[(2S,4S)-4-[4-(4-Fluorophenyl)-1H-1,2,3-Triazol-1-Yl]-2-(1-Pyrrolidinylcarbonyl)-1-Pyrrolidinyl]-4-Phenyl-1-Butanone

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Properties Simple | Detailed

Formula C27H30FN5O2
IUPAC Name 1-[(2s,4s)-4-[4-(4-fluorophenyl)-2-aza-1-azonia-3-azanidacyclopenta-1,4-dien-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenyl-butan-1-one
Molecular Mass 475.558 g·mol−1
Heat of Formation -172.8 ± 16.7 kJ·mol−1
Dipole Moment 6.42 ± 1.08 D
Volume 569.84 Å 3
Surface Area 493.95 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy 2.64 ± eV
Point Group Symmetry C1
InChIKey LGXNBGWSOROIQH-ZCYQVOJMSA-N
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