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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
131051
Molecular Scaffold
gKY@HDiZV@@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
O=CNCc1ccno1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c8-4-6-3-5-1-2-7-9-5/h1-2,4H,3H2,(H,6,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XOCYBGMEKHXKSP-UHFFFAOYSA-N