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January 28, 2026
C4H4N4O
Datos Químicos de C4H4N4O
ID
25852
Molecular Scaffold
gF|@AbeJfkS@OxaP
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
NC(C1=N=CN=C[N]1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N4O/c5-3(9)4-7-1-6-2-8-4/h1-2H,(H2,5,9)(H,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FYXWSMFJLGSHMU-UHFFFAOYSA-N