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January 28, 2026
C4H6N4
Datos Químicos de C4H6N4
ID
21083
Molecular Scaffold
gF|@AjeJfmM@OxeP
Molecular Formula
C4H6N4
Elemental Composition %
C: 28.5714285714286%
H: 42.8571428571429%
O: 0%
N: 28.5714285714286%
Weight
110.12
Programa de Cálculo
G16
SMILES
CN1[N]C=CN=C1[NH]
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N4/c1-8-4(5)6-2-3-7-8/h2-3,5,7H,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IPCPSLZJMGKEAE-UHFFFAOYSA-N