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January 28, 2026
C5H7NO2
Datos Químicos de C5H7NO2
ID
6822
Molecular Scaffold
gBQ@@eJuT@@
Molecular Formula
C5H7NO2
Elemental Composition %
C: 33.3333333333333%
H: 46.6666666666667%
O: 13.3333333333333%
N: 6.66666666666667%
Weight
113.116
Programa de Cálculo
G16
SMILES
C[C@@]1([C@H](C#N)OC1)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO2/c1-5(7)3-8-4(5)2-6/h4,7H,3H2,1H3/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JLRVRQZVTYHFAK-CRCLSJGQSA-N