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January 28, 2026
C6H9NO
Datos Químicos de C6H9NO
ID
19363
Molecular Scaffold
dfFH@JAJUaLHjjjkDVPd@
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
CC[C@@]12O[C@H]1[C@H]1N[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO/c1-2-6-4-3(7-4)5(6)8-6/h3-5,7H,2H2,1H3/t3-,4-,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WHFMGVYIKPUSNS-UNTFVMJOSA-N