N-(6-Anilinohexanoyl)-3-(4-Hydroxy-2,4-Dinitro-1,5-Cyclohexadien-1-Yl)Alanine

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Properties Simple | Detailed

Formula C21H26N4O8
IUPAC Name (2s)-2-[6-(anilino)hexanoylamino]-3-[(4s)-4-hydroxy-2,4-dinitro-cyclohexa-1,5-dien-1-yl]propanoic acid
Molecular Mass 462.453 g·mol−1
Heat of Formation -298.9 ± 16.7 kJ·mol−1
Dipole Moment 6.78 ± 1.08 D
Volume 526.41 Å 3
Surface Area 386.13 Å 2
HOMO Energy -8.70 ± 0.55 eV
LUMO Energy -1.78 ± eV
Point Group Symmetry C1
InChIKey KHQHMLAMHLJSAM-LAUBAEHRSA-N
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