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January 28, 2026
C6H9NO
Datos Químicos de C6H9NO
ID
19913
Molecular Scaffold
dfF@@@RiXqBJjjjHEBQE@@
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
CO[C@@H]1[C@@H]2N(C3)[C@H]3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10NO/c1-8-6-4-3-2-7(3)5(4)6/h3-7H,2H2,1H3/t3-,4-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JJQKBSFFTSLHBE-ZXXMMSQZSA-N