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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
80086
Molecular Scaffold
dafD@NADfVZZnZjZSET@
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]([C@H]12)[C@H]2N=COC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-3-4-5(3)7-2-9-6(4)8/h2-5H,1H3/t3-,4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NCQXMVYXWCJPIP-VAYJURFESA-N