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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
24653
Molecular Scaffold
diT`@@pjRfVZEnVji`ADD`
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
C(C1)N1C1=N=CN=C[N]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N4/c1-2-9(1)5-7-3-6-4-8-5/h3-4H,1-2H2,(H,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SIIDMLNYXUDPFN-UHFFFAOYSA-N