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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
49567
Molecular Scaffold
dnfH@JAJ[hPfijjjlbXf`@
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
O=C[C@@H]([C@H]1N[C@@H]11)[C@@]11OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-1-3-4-5(7-4)6(3)2-9-6/h1,3-5,7H,2H2/t3-,4-,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JEYLTHDDMCGKKQ-UNTFVMJOSA-N