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January 28, 2026
C4H6N4
Datos Químicos de C4H6N4
ID
11227
Molecular Scaffold
gKT@AdiZj@_p`dp
Molecular Formula
C4H6N4
Elemental Composition %
C: 28.5714285714286%
H: 42.8571428571429%
O: 0%
N: 28.5714285714286%
Weight
110.12
Programa de Cálculo
G16
SMILES
N[C@@](NC1)[N][C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H8N4/c5-1-3-2-7-4(6)8-3/h3-4,7-8H,2,6H2/t3-,4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YQTHIFAFRPPLTE-QWWZWVQMSA-N