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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
29048
Molecular Scaffold
gOt@AdiUkZV`G|Qx
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@]1C([NH])=NC=NC=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N4/c6-4-1-2-8-3-9-5(4)7/h1-4,7H,6H2/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QVQMXWUYPFPUAR-SCSAIBSYSA-N