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January 28, 2026
C5H4N4
Datos Químicos de C5H4N4
ID
129006
Molecular Scaffold
diT`@@`aRe[RkafjVhr@aLpd@
Molecular Formula
C5H4N4
Elemental Composition %
C: 38.4615384615385%
H: 30.7692307692308%
O: 0%
N: 30.7692307692308%
Weight
120.115
Programa de Cálculo
G16
SMILES
C1=NC=C2[N]C=NN[C@@]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N4/c1-4-5(2-6-1)9-8-3-7-4/h1-3,5,9H,(H,7,8)/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FCLICUNAPQXAFD-RXMQYKEDSA-N