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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
24404
Molecular Scaffold
diT`@@rnRfUjEnZijhI@aDpl@
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
C1N[CH]N=C2N=CN[C@@]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N4/c1-4-5(8-2-6-1)9-3-7-4/h2-4,6H,1H2,(H,7,8,9)/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DQVGBPOJBZHKHU-SCSAIBSYSA-N