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January 28, 2026
C5H4N4
Datos Químicos de C5H4N4
ID
28653
Molecular Scaffold
gFt@AdiTt@@@
Molecular Formula
C5H4N4
Elemental Composition %
C: 38.4615384615385%
H: 30.7692307692308%
O: 0%
N: 30.7692307692308%
Weight
120.115
Programa de Cálculo
G16
SMILES
Nc1cnc(C#N)nc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H4N4/c6-1-5-8-2-4(7)3-9-5/h2-3H,7H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NOMODHWDBMCWFQ-UHFFFAOYSA-N