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January 28, 2026
C5H6NO2
Datos Químicos de C5H6NO2
ID
10785
Molecular Scaffold
gOp`@TfUkZjPG|QX
Molecular Formula
C5H6NO2
Elemental Composition %
C: 35.7142857142857%
H: 42.8571428571429%
O: 14.2857142857143%
N: 7.14285714285714%
Weight
112.108
Programa de Cálculo
G16
SMILES
NC(O[CH]1)=CCC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6NO2/c6-5-2-1-4(7)3-8-5/h2-3H,1,6H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RTZRNDROEQADSN-UHFFFAOYSA-N