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January 28, 2026
C5H6N2O
Datos Químicos de C5H6N2O
ID
19387
Molecular Scaffold
daUH@BxDfZhfkfjjkDfJh@
Molecular Formula
C5H6N2O
Elemental Composition %
C: 35.7142857142857%
H: 42.8571428571429%
O: 7.14285714285714%
N: 14.2857142857143%
Weight
110.116
Programa de Cálculo
G16
SMILES
O=C([C@H]1N[C@@H]11)[C@@]11NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O/c8-4-2-3(7-2)5(4)1-6-5/h2-3,6-7H,1H2/t2-,3-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SENRBOKSDJZTOF-KUCRYNDESA-N