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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
120347
Molecular Scaffold
gGx@@eJqFuSRdR@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
COC[C@H]1C=C[C@H]2N[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-9-4-5-2-3-6-7(5)8-6/h2-3,5-8H,4H2,1H3/t5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CSTUJDXCESRWPO-QYNIQEEDSA-N