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January 28, 2026
C4H4N4O
Datos Químicos de C4H4N4O
ID
127759
Molecular Scaffold
dadh@HInAJVwJ[jVjhi@aJqd@
Molecular Formula
C4H4N4O
Elemental Composition %
C: 30.7692307692308%
H: 30.7692307692308%
O: 7.69230769230769%
N: 30.7692307692308%
Weight
124.103
Programa de Cálculo
G16
SMILES
CN1[N]N=C2ON=C[C@]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N4O/c1-8-3-2-5-9-4(3)6-7-8/h2-3,7H,1H3/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ATBSUCSKLAYDQZ-GSVOUGTGSA-N