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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
124015
Molecular Scaffold
dit`@@baRfU|hfxYjjjsHTY@aLrd@
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
C([C@@H]12)N[C@@H]2[C@]2N1N=C[N]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N4/c1-3-4(6-1)5-7-2-8-9(3)5/h2-6H,1H2,(H,7,8)/t3-,4+,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JARYBGFAGAQEMI-LMVFSUKVSA-N