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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
80358
Molecular Scaffold
gJq@@eLmcUThl`@
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@@]([C@@H]12)(C#N)O[C@H]1[C@H]2O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-6(2-7)3-4(8)5(3)9-6/h3-5,8H,1H3/t3-,4-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UPHCUTLVCAXLFY-ZXXMMSQZSA-N