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January 28, 2026
C4H4N4O
Datos Químicos de C4H4N4O
ID
123986
Molecular Scaffold
diTh@LinAJYVhVzfYj@@
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
C1N=COc2n[nH]nc12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4N4O/c1-3-4(7-8-6-3)9-2-5-1/h2H,1H2,(H,6,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WNUJGSOTGHUALC-UHFFFAOYSA-N