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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
98539
Molecular Scaffold
gJx@@eKEcUUE@@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CCC([C@@]12N[C@@H]1CC2)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-2-6(9)7-4-3-5(7)8-7/h5,8H,2-4H2,1H3/t5-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XRAKUMJGWZTPOC-FSPLSTOPSA-N