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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
54526
Molecular Scaffold
gGp@DjVXvjjd`@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
NC([C@]1(C2)[C@@H]2CCC1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c8-6(9)7-3-1-2-5(7)4-7/h5H,1-4H2,(H2,8,9)/t5-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
TWLLLBFLHJPBLT-CAHLUQPWSA-N