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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
63152
Molecular Scaffold
dnFH@BAIf|JfZjiDaP@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CC1(C)N(CC2)[C@@H]2C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c1-7(2)6(9)5-3-4-8(5)7/h5,8H,3-4H2,1-2H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IRTMZINULALVGV-RXMQYKEDSA-N