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January 28, 2026
C6H11NO2
Datos Químicos de C6H11NO2
ID
98445
Molecular Scaffold
gBP@DiVj`@
Molecular Formula
C6H11NO2
Elemental Composition %
C: 30%
H: 55%
O: 10%
N: 5%
Weight
129.158
Programa de Cálculo
G16
SMILES
CNC(C1(CCC1)O)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11NO2/c1-7-5(8)6(9)3-2-4-6/h9H,2-4H2,1H3,(H,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JQARDRSVUCSKQX-UHFFFAOYSA-N