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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
84921
Molecular Scaffold
daf@@@Ri]cFzjjfH`@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
O[C@H]1C=CCCN2[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c9-7-3-1-2-4-8-5-6(7)8/h1,3,6-7,9H,2,4-5H2/t6-,7-,8?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MXHROZBOBDCELL-WPZUCAASSA-N