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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
112051
Molecular Scaffold
dnF@@@RfvDijji@@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
OC[C@H]1C=CC[C@]11NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c9-4-6-2-1-3-7(6)5-8-7/h1-2,6,8-9H,3-5H2/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZJOWPQKUBSLUOO-RNFRBKRXSA-N