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January 28, 2026
C3H6N2O
Datos Químicos de C3H6N2O
ID
182
Molecular Scaffold
gKT@@TfVj@@
Molecular Formula
C3H6N2O
Elemental Composition %
C: 25%
H: 50%
O: 8.33333333333333%
N: 16.6666666666667%
Weight
86.0936
Programa de Cálculo
G16
SMILES
ON=C1CNC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H6N2O/c6-5-3-1-4-2-3/h4,6H,1-2H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BVACUZFXTDDBSC-UHFFFAOYSA-N