Formula |
C20H14ClN5O2 |
IUPAC Name |
3-chloro-5-[4-methyl-2-oxo-1-(pyrazolo[3,4-b]pyridin-2-ium-3-ylmethyl)pyridin-1-ium-3-ylium-3-yl]oxy-benzonitrile |
Molecular Mass |
391.810 g·mol−1 |
Heat of Formation |
281.7 ± 16.7 kJ·mol−1 |
Dipole Moment |
10.21 ± 1.08 D |
Volume |
433.71 Å 3 |
Surface Area |
384.5 Å 2 |
HOMO Energy |
-9.43 ± 0.55 eV |
LUMO Energy |
1.83 ± eV |
Point Group Symmetry |
C1
|
InChIKey |
YMRUCOCNLHJFRC-UHFFFAOYSA-N |
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Elements |
H
C
Cl
O
N
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