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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
35869
Molecular Scaffold
dnDD@@iJUlJfjjjL`@
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
N#C[C@@H](COC1)[C@@]11OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c7-1-5-2-8-3-6(5)4-9-6/h5H,2-4H2/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QXHSJUMETJUQBL-PHDIDXHHSA-N