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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
65624
Molecular Scaffold
gGp`ATimXvjjTVP@
Molecular Formula
C6H7NO2
Elemental Composition %
C: 37.5%
H: 43.75%
O: 12.5%
N: 6.25%
Weight
125.127
Programa de Cálculo
G16
SMILES
C[C@@]1(C#N)O[C@@H]2[C@H]1OC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-6(3-7)5-4(9-6)2-8-5/h4-5H,2H2,1H3/t4-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JYKYFXSKCAAPPX-SRQIZXRXSA-N