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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
111446
Molecular Scaffold
dnf@@@RieLJbZjjh`TQHR@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
OC[C@@H]1[C@H](C2)N2[C@H]2[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c9-3-5-4-1-6(4)8-2-7(5)8/h4-9H,1-3H2/t4-,5+,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SOISIADYJHORSB-UCROKIRRSA-N