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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
33416
Molecular Scaffold
dnDD@@iJ]hRfjjiHQH@
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#CC([C@@H]1OC1)[C@@H]1OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c7-1-4(5-2-8-5)6-3-9-6/h4-6H,2-3H2/t4?,5-,6+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XDXLLBUZFDZIDC-GOHHTPAQSA-N