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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
54399
Molecular Scaffold
gGq@@eLhzuULR@
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
NC([C@@]1(C2)O[C@H]2C=C1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c7-5(8)6-2-1-4(3-6)9-6/h1-2,4H,3H2,(H2,7,8)/t4-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WWJSAMNZSLNIBQ-UJURSFKZSA-N