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January 28, 2026
C4H6N4O
Datos Químicos de C4H6N4O
ID
129462
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
NC(Cc1cnn[nH]1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N4O/c5-4(9)1-3-2-6-8-7-3/h2H,1H2,(H2,5,9)(H,6,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PFNOXNBSXVMIAI-UHFFFAOYSA-N