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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
129555
Molecular Scaffold
gKT@ADiYi@@
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
N[C@H](c1ccn[nH]1)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N4/c6-3-4(7)5-1-2-8-9-5/h1-2,4H,7H2,(H,8,9)/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FRNWHGHXGJWOOW-BYPYZUCNSA-N