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January 28, 2026
C4H6N4
Datos Químicos de C4H6N4
ID
9448
Molecular Scaffold
gKT@@dfVj@@
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@@](CN1)(C1=N)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N4/c5-1-4(7)2-8-3(4)6/h2,7H2,(H2,6,8)/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XEPYAUYTYROXPT-BYPYZUCNSA-N