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January 28, 2026
C5H7NO2
Datos Químicos de C5H7NO2
ID
7621
Molecular Scaffold
gKY@DDfVj@@
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
CC([C@@H](C1)NC1=O)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO2/c1-3(7)4-2-5(8)6-4/h4H,2H2,1H3,(H,6,8)/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DPGBHCGFIJENSU-BYPYZUCNSA-N