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January 28, 2026
C5H11NO2
Datos Químicos de C5H11NO2
ID
10725
Molecular Scaffold
eO`BNZ`@
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
C[C@H]([C@]1(CO)NC1)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H11NO2/c1-4(8)5(3-7)2-6-5/h4,6-8H,2-3H2,1H3/t4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IUFFBBNEMFTCBR-UHNVWZDZSA-N