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January 28, 2026
C4H4N4O
Datos Químicos de C4H4N4O
ID
25111
Molecular Scaffold
gOu@LPeJm]KT@aWG`
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
[NH][C@@]1N=COC([NH])=N[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N4O/c5-3-1-7-4(6)9-2-8-3/h1-3,5-6H/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NNLSNLROCFTKCU-GSVOUGTGSA-N