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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
108125
Molecular Scaffold
dnf@@@RigBIjZjjk@TIh@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CO[C@]1(C2)[C@H]3N2C[C@@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c1-9-7-4-8-3-5(7)2-6(7)8/h5-6,8H,2-4H2,1H3/t5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RBTHKYGPDSWRFT-VQVTYTSYSA-N