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January 28, 2026
C5H4N4
Datos Químicos de C5H4N4
ID
43428
Molecular Scaffold
gKX@@eKcRp@
Molecular Formula
C5H4N4
Elemental Composition %
C: 38.4615384615385%
H: 30.7692307692308%
O: 0%
N: 30.7692307692308%
Weight
120.115
Programa de Cálculo
G16
SMILES
[NH]c1cc(C#N)c([NH])[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H4N4/c6-2-3-1-4(7)9-5(3)8/h1,7-9H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FYMHDBCNSCVHBJ-UHFFFAOYSA-N