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January 28, 2026
C5H11NO
Datos Químicos de C5H11NO
ID
3072
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C5H11NO
Elemental Composition %
C: 27.7777777777778%
H: 61.1111111111111%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
101.148
Programa de Cálculo
G16
SMILES
CCOC[C@@H]1NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H11NO/c1-2-7-4-5-3-6-5/h5-6H,2-4H2,1H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LQESRMCFGGXZPA-RXMQYKEDSA-N