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January 28, 2026
C3H4N6
Datos Químicos de C3H4N6
ID
124436
Molecular Scaffold
gKZ@AEbeKcKP@
Molecular Formula
C3H4N6
Elemental Composition %
C: 23.0769230769231%
H: 30.7692307692308%
O: 0%
N: 46.1538461538462%
Weight
124.107
Programa de Cálculo
G16
SMILES
C[C@@H](C#N)n1nnnn1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H4N6/c1-3(2-4)9-7-5-6-8-9/h3H,1H3/t3-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QARFAAUUFOINET-VKHMYHEASA-N