Formula |
C25H24N6O2 |
IUPAC Name |
1-[(3r)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine-5,7-diium-3a-id-1-yl]-1-piperidyl]prop-2-en-1-one |
Molecular Mass |
440.497 g·mol−1 |
Heat of Formation |
245.5 ± 16.7 kJ·mol−1 |
Dipole Moment |
6.99 ± 1.08 D |
Volume |
522.0 Å 3 |
Surface Area |
447.37 Å 2 |
HOMO Energy |
-8.92 ± 0.55 eV |
LUMO Energy |
2.36 ± eV |
Point Group Symmetry |
C1
|
InChIKey |
XYFPWWZEPKGCCK-GOSISDBHSA-N |
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Elements |
H
C
O
N
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