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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
77204
Molecular Scaffold
gBX@@eJuT@@
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
NC1[C@H](C#N)N[C@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N4/c6-1-3-5(8)4(2-7)9-3/h3-5,9H,8H2/t3-,4+,5?
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OLFALVCGQITZMR-NGQZWQHPSA-N