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January 28, 2026
C3H6N4O
Datos Químicos de C3H6N4O
ID
21668
Molecular Scaffold
gK@ALeKcMH@
Molecular Formula
C3H6N4O
Elemental Composition %
C: 21.4285714285714%
H: 42.8571428571429%
O: 7.14285714285714%
N: 28.5714285714286%
Weight
114.108
Programa de Cálculo
G16
SMILES
Nc1n[nH]nc1CO
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H6N4O/c4-3-2(1-8)5-7-6-3/h8H,1H2,(H3,4,5,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NSJHGRBIFHIBNC-UHFFFAOYSA-N