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January 28, 2026
C4H4N4O
Datos Químicos de C4H4N4O
ID
26805
Molecular Scaffold
gKT@@TiVj@_pefp
Molecular Formula
C4H4N4O
Elemental Composition %
C: 30.7692307692308%
H: 30.7692307692308%
O: 7.69230769230769%
N: 30.7692307692308%
Weight
124.103
Programa de Cálculo
G16
SMILES
N[C@@]1N[C@@](C#N)N=C1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N4O/c5-1-2-7-3(6)4(9)8-2/h2-3,7H,6H2,(H,8,9)/t2-,3+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GVOSXYHTSPUTJQ-STHAYSLISA-N