3-({3-[(2S)-2-Amino-2-Carboxyethyl]-5-Bromo-2,6-Dioxo-3,6-Dihydro-1(2H)-Pyrimidinyl}Methyl)-2-Thiophenecarboxylic Acid

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Properties Simple | Detailed

Formula C13H12BrN3O6S
IUPAC Name 3-[[3-[(2s)-2-amino-2-carboxy-ethyl]-5-bromo-2,6-dioxo-pyrimidin-1-yl]methyl]thiophene-2-carboxylic acid
Molecular Mass 418.220 g·mol−1
Heat of Formation -872.6 ± 16.7 kJ·mol−1
Dipole Moment 2.81 ± 1.08 D
Volume 395.5 Å 3
Surface Area 337.7 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy -1.18 ± eV
Point Group Symmetry C1
InChIKey KKTBJRLDYITGOV-QMMMGPOBSA-P
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Elements C H O N S Br