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January 28, 2026
C4H4N4O
Datos Químicos de C4H4N4O
ID
131244
Molecular Scaffold
dad`@@bfRfUrfzZjfLPOxSLK@
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
OC([CH]1)=N[C@@]2N1N=CN2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N4O/c9-3-1-8-4(7-3)5-2-6-8/h1-2,4H,(H,5,6)(H,7,9)/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OJGQWMAUEVRIEO-BYPYZUCNSA-N