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January 28, 2026
C6H11NO2
Datos Químicos de C6H11NO2
ID
101955
Molecular Scaffold
dnFH@JAJ]hRfjjiHQH@
Molecular Formula
C6H11NO2
Elemental Composition %
C: 30%
H: 55%
O: 10%
N: 5%
Weight
129.158
Programa de Cálculo
G16
SMILES
OC[C@@H]([C@@H]1NC1)[C@@H]1OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11NO2/c8-2-4(5-1-7-5)6-3-9-6/h4-8H,1-3H2/t4-,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UCRVMCOXGHUVJQ-JKUQZMGJSA-N