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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
64639
Molecular Scaffold
gFt@@dfTujd@
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@@](C=CN1)(C1=N)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N4/c6-3-5(8)1-2-9-4(5)7/h1-2H,8H2,(H2,7,9)/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
TXXGBNSVUCDRHC-RXMQYKEDSA-N