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January 28, 2026
C6H9NO
Datos Químicos de C6H9NO
ID
17261
Molecular Scaffold
dnfH@JAJ[dqBijjjdRX`@
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(C2)O[C@H]2[C@]11NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO/c1-5-2-4(8-5)6(5)3-7-6/h4,7H,2-3H2,1H3/t4-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HBAFVALLTHSSIB-SRQIZXRXSA-N