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January 28, 2026
C4H4N4O
Datos Químicos de C4H4N4O
ID
24924
Molecular Scaffold
diTh@LJaCIEEBb[aifjhY@aFsl@
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
N=C1OC2=N[CH]N[C@@]2N1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N4O/c5-4-8-2-3(9-4)7-1-6-2/h1-2,6H,(H2,5,8)/t2-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZGJKDYMMPVYMKO-UWTATZPHSA-N