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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
83899
Molecular Scaffold
gGp`ATigGVjjf`@
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
C[C@@H]1[C@]2(C#N)OCO[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-4-5-6(4,2-7)9-3-8-5/h4-5H,3H2,1H3/t4-,5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZASWOCTZYHDYOE-PBXRRBTRSA-N