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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
111187
Molecular Scaffold
gJq@@eLlcUTiD`@
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
CO[C@H]1[C@H]2O[C@@H]1[C@H]2C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-8-6-4-3(2-7)5(6)9-4/h3-6H,1H3/t3-,4+,5-,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BKRXNZHTUPZCJG-HMWJNGDSSA-N