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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
69424
Molecular Scaffold
gJp@DjYdZjiH@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
N#CC[C@@H](C1)[C@H](C2)[C@@]12O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c8-2-1-5-3-7(9)4-6(5)7/h5-6,9H,1,3-4H2/t5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PXVSUIOPLBEYBQ-FSDSQADBSA-N