Formula |
C23H22ClN5O2 |
IUPAC Name |
[2-chloro-5-(hydroxymethyl)phenyl]-[5-[2-(4-piperidyl)-3h-pyrazol-2-ium-3-ylium-4-yl]-6h-pyrrolo[2,3-b]pyridin-1-ium-6-ylium-3-yl]methanone |
Molecular Mass |
435.906 g·mol−1 |
Heat of Formation |
116.6 ± 16.7 kJ·mol−1 |
Dipole Moment |
2.58 ± 1.08 D |
Volume |
490.33 Å 3 |
Surface Area |
428.19 Å 2 |
HOMO Energy |
-8.65 ± 0.55 eV |
LUMO Energy |
2.21 ± eV |
Point Group Symmetry |
C1
|
InChIKey |
RHZPBNHUNKAZOC-UHFFFAOYSA-N |
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Elements |
H
C
N
O
Cl
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