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January 28, 2026
C4H6N4
Datos Químicos de C4H6N4
ID
5026
Molecular Scaffold
gFt@@TiTujXADV@
Molecular Formula
C4H6N4
Elemental Composition %
C: 28.5714285714286%
H: 42.8571428571429%
O: 0%
N: 28.5714285714286%
Weight
110.12
Programa de Cálculo
G16
SMILES
NC1=CN[CH]N=C1[NH]
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2,6-7H,5H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IRDGKJAFXGKQAB-UHFFFAOYSA-N