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January 28, 2026
C5H4N2
Datos Químicos de C5H4N2
ID
1021
Molecular Scaffold
gKX@@eKcRp@
Molecular Formula
C5H4N2
Elemental Composition %
C: 45.4545454545455%
H: 36.3636363636364%
O: 0%
N: 18.1818181818182%
Weight
92.1008
Programa de Cálculo
G16
SMILES
N#Cc1c[nH]cc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H4N2/c6-3-5-1-2-7-4-5/h1-2,4,7H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PCYWMDGJYQAMCR-UHFFFAOYSA-N