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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
41741
Molecular Scaffold
divH@JAJUmpbkajjjkLQRh@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
C(C1)CN2[C@@]11[C@@H]2COC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c1-2-7-5-9-4-6(7)8(7)3-1/h6,8H,1-5H2/t6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NCWSRYUROCPGGG-NKWVEPMBSA-N