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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
109021
Molecular Scaffold
gGy@LDi[Dvfja`@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CCC1=N[C@@H](C2)[C@]2(C)O1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-3-6-8-5-4-7(5,2)9-6/h5H,3-4H2,1-2H3/t5-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KADDHIZYNSTXSL-CAHLUQPWSA-N