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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
37861
Molecular Scaffold
diO@@@xTifWBijyajjjjZHbqEJcH@
Molecular Formula
C6H9N3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
N([C@H]12)[C@H]3[C@H]4N[C@@H]1[C@@H]2N[C@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c7-1-2-3(1)9-6-4(7)5(6)8-2/h1-9H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QYXYBMAXIBDQJN-UHFFFAOYSA-N