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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
129762
Molecular Scaffold
daW@@@aDi[Jf[fjiiJcH@
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
Nc1c([C@@H]2[C@H]3C2)n3nn1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N4/c6-5-4-2-1-3(2)9(4)8-7-5/h2-3H,1,6H2/t2-,3-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SKMKCRHVAWUUTE-HRFVKAFMSA-N