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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
107766
Molecular Scaffold
dnf@@@RiVDIjZjjk@TQD@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
OC[C@]1(C2)CN3[C@@H]2[C@H]3C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c9-4-7-1-5-6(2-7)8(5)3-7/h5-6,8-9H,1-4H2/t5-,6+,7-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MRYIPTCTJKSKQP-KVSKUHBBSA-N