L-γ-Glutamyl-S-[(1S)-2,4,6-Trinitro-2,5-Cyclohexadien-1-Yl]-L-Cysteinylglycine

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Properties Simple | Detailed

Formula C16H8N6O12S
IUPAC Name carbon dioxide; (z)-3-cyanoprop-2-ynoyl-[2-methylidyneammonio-2-oxo-1-[[(5s)-2,4,6-trinitro-3-bicyclo[3.1.0]hex-3-enyl]sulfanylmethyl]ethylidene]ammonium
Molecular Mass 508.333 g·mol−1
Heat of Formation 482.1 ± 16.7 kJ·mol−1
Dipole Moment 5.48 ± 1.08 D
Volume 503.74 Å 3
Surface Area 433.66 Å 2
HOMO Energy -10.49 ± 0.55 eV
LUMO Energy -3.32 ± eV
Point Group Symmetry C1
InChIKey VQUXYLXGOSJDJJ-OSGJSWLFSA-N
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