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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
101290
Molecular Scaffold
eO@Hyj@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
N#C[C@H](C1)[C@H]1[C@@H](CO)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c7-2-4-1-5(4)6(9)3-8/h4-6,8-9H,1,3H2/t4-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YQGAKURIJODDSL-NGJCXOISSA-N