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January 28, 2026
C4H4N4O
Datos Químicos de C4H4N4O
ID
130698
Molecular Scaffold
diTh@DpaAIfUinEjjibhC~DIJp
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
O=C1N2[N]C=N[C@@]2CN1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N4O/c9-4-5-1-3-6-2-7-8(3)4/h2-3H,1H2,(H,5,9)(H,6,7)/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MJESLZHJZMKYEX-GSVOUGTGSA-N