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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
92002
Molecular Scaffold
gGx@@eJqFuURbT@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
C[C@@H](C[C@H]1N[C@@H]11)[C@@H]1C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-4-2-6-7(8-6)5(4)3-9/h3-8H,2H2,1H3/t4-,5-,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LSSADWMIUCVBNK-YTLHQDLWSA-N