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January 28, 2026
C5H7NO2
Datos Químicos de C5H7NO2
ID
4106
Molecular Scaffold
gFx@@drfmM@@
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
O[C@H](CC=C1)/C1=N/O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO2/c7-5-3-1-2-4(5)6-8/h1-2,5,7-8H,3H2/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NTOKGWJDDQIAPM-RXMQYKEDSA-N