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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
75064
Molecular Scaffold
dafD@DBdfVbZnZjfcD@
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
CC([C@@]12OC2)=CNC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-4-2-7-5(8)6(4)3-9-6/h2H,3H2,1H3,(H,7,8)/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QKYBQWSHFGDVRD-ZCFIWIBFSA-N