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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
70404
Molecular Scaffold
gJp@DjYdZjiH@
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@@](C[C@@H]1C2)([C@]12O)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c7-3-5(8)1-4-2-6(4,5)9/h4,8-9H,1-2H2/t4-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VTWSSWHHCGMJHV-NGJCXOISSA-N