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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
90263
Molecular Scaffold
daVH@FAJZyBKjZjjjrIbI@@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CN(C1)[C@H]2[C@]11OC[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-8-4-7-5(3-9-7)2-6(7)8/h5-6H,2-4H2,1H3/t5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KFMOSSDPHZTZFM-RRKCRQDMSA-N