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January 28, 2026
C6H9NO
Datos Químicos de C6H9NO
ID
6146
Molecular Scaffold
gBP@DiVj`@
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@](C1)(C[C@@H]1C#N)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO/c1-6(8)2-5(3-6)4-7/h5,8H,2-3H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LBPNLHIIJCTWAT-UHFFFAOYSA-N