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January 28, 2026
C6H9NO
Datos Químicos de C6H9NO
ID
12001
Molecular Scaffold
gGx@@eJqFuSRdR@
Molecular Formula
C6H9NO
Elemental Composition %
C: 35.2941176470588%
H: 52.9411764705882%
O: 5.88235294117647%
N: 5.88235294117647%
Weight
111.143
Programa de Cálculo
G16
SMILES
C[C@]1(C=C[C@H]2N[C@@H]12)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO/c1-6(8)3-2-4-5(6)7-4/h2-5,7-8H,1H3/t4-,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LWSCSCDYXACYFZ-HSUXUTPPSA-N