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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
111116
Molecular Scaffold
dnfH@FAJYTKJijjjbaHlUP@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CC[C@H]1[C@H]2O[C@@H]1[C@H]1N[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-2-3-6-4-5(8-4)7(3)9-6/h3-8H,2H2,1H3/t4-,5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PHBSBJLJKVNAQW-VWDOSNQTSA-N