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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
114797
Molecular Scaffold
dnF@@@RigJIjjiPED@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CO[C@@H](C1)[C@H]2N1CC=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c1-9-7-5-8-4-2-3-6(7)8/h2-3,6-8H,4-5H2,1H3/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KCXMOQVUQVJUTL-BQBZGAKWSA-N