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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
75113
Molecular Scaffold
gOq@@eJm]UR@bS@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CC1=CC[C@]([NH])OCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c1-6-2-3-7(8)9-5-4-6/h2,7-8H,3-5H2,1H3/t7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RCHMXTJOZIMUPB-SSDOTTSWSA-N