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January 28, 2026
C4H6N4O
Datos Químicos de C4H6N4O
ID
129425
Molecular Scaffold
gKT@ADiYi@@
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(c([nH]nc1)c1N)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N4O/c5-2-1-7-8-3(2)4(6)9/h1H,5H2,(H2,6,9)(H,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JVXDFTZWKFHULK-UHFFFAOYSA-N