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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
36743
Molecular Scaffold
gKQ@@eKcUP@
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#CCO[C@@H]1COCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c7-2-4-9-6-1-3-8-5-6/h6H,1,3-5H2/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DSPQYCVRTYRSTE-ZCFIWIBFSA-N