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January 28, 2026
C4H6N4
Datos Químicos de C4H6N4
ID
20444
Molecular Scaffold
dad`@@aFRevpfyjjZJP@
Molecular Formula
C4H6N4
Elemental Composition %
C: 28.5714285714286%
H: 42.8571428571429%
O: 0%
N: 28.5714285714286%
Weight
110.12
Programa de Cálculo
G16
SMILES
C1N[C@H]1c1cnn[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N4/c1-3(5-1)4-2-6-8-7-4/h2-3,5H,1H2,(H,6,7,8)/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KCRWKZHTQANXGC-GSVOUGTGSA-N