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January 28, 2026
C4H6N4O
Datos Químicos de C4H6N4O
ID
129622
Molecular Scaffold
gK@ADeKbuH@
Molecular Formula
C4H6N4O
Elemental Composition %
C: 26.6666666666667%
H: 40%
O: 6.66666666666667%
N: 26.6666666666667%
Weight
126.119
Programa de Cálculo
G16
SMILES
Nc1c(CC=O)nn[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N4O/c5-4-3(1-2-9)6-8-7-4/h2H,1H2,(H3,5,6,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MSPGOMHMNIFGBE-UHFFFAOYSA-N