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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
56940
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
N[C@H]([C@H]1N[C@H]1C#N)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N4/c6-1-3(8)5-4(2-7)9-5/h3-5,9H,8H2/t3-,4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VYDHBCJPLSIAAE-YUPRTTJUSA-N