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January 28, 2026
C5H11NO2
Datos Químicos de C5H11NO2
ID
7443
Molecular Formula
C5H11NO2
Elemental Composition %
C: 26.3157894736842%
H: 57.8947368421053%
O: 10.5263157894737%
N: 5.26315789473684%
Weight
117.147
Programa de Cálculo
G16
SMILES
CC(C)[C@H](C(N)=O)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H11NO2/c1-3(2)4(7)5(6)8/h3-4,7H,1-2H3,(H2,6,8)/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WQPHBKCACJYXGG-SCSAIBSYSA-N