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January 28, 2026
C4H2N4O
Datos Químicos de C4H2N4O
ID
130520
Molecular Scaffold
diTh@HIaAJVUinFeje@@
Molecular Formula
C4H2N4O
Elemental Composition %
C: 36.3636363636364%
H: 18.1818181818182%
O: 9.09090909090909%
N: 36.3636363636364%
Weight
122.087
Programa de Cálculo
G16
SMILES
C1=NC2=NC=NOC2=N1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H2N4O/c1-5-3-4(7-1)9-8-2-6-3/h1-2H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RQUJUYSBSLHFAU-UHFFFAOYSA-N