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January 28, 2026
C5H7NO
Datos Químicos de C5H7NO
ID
2756
Molecular Scaffold
gBQ@@eJuT@@
Molecular Formula
C5H7NO
Elemental Composition %
C: 35.7142857142857%
H: 50%
O: 7.14285714285714%
N: 7.14285714285714%
Weight
97.1166
Programa de Cálculo
G16
SMILES
C[C@H]1OC[C@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO/c1-4-5(2-6)3-7-4/h4-5H,3H2,1H3/t4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DIXNJCRAPDBJHZ-UHNVWZDZSA-N