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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
119349
Molecular Scaffold
dfF@@@RidKJJjjjpDTi@@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
OCC[C@]12N3C[C@H]1[C@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c9-2-1-7-5-3-8(7)4-6(5)7/h5-6,8-9H,1-4H2/t5-,6+,7-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WJXRHMKBFZZYEG-KVSKUHBBSA-N