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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
48486
Molecular Scaffold
gKQ@@eKcUP@
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@]1(COCC1)C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c7-3-6(4-8)1-2-9-5-6/h4H,1-2,5H2/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XJWPEUGZWCUNAI-LURJTMIESA-N