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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
83813
Molecular Scaffold
dnFH@LAJURjfijiBUP@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
C[C@]12N=COC[C@H]2[C@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-6-4(5(6)8)2-9-3-7-6/h3-5,8H,2H2,1H3/t4-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AGIQCZYCNJVRDI-SRQIZXRXSA-N