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January 28, 2026
C5H7NO2
Datos Químicos de C5H7NO2
ID
20063
Molecular Scaffold
dafD@LAdi]lInijjPiR@
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
C1O[C@H]1[C@@H]1N=COC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO2/c1-4(5-2-8-5)6-3-7-1/h3-5H,1-2H2/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RRUKULTVOSZWCG-CRCLSJGQSA-N