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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
107869
Molecular Scaffold
dnfH@FAIf|KJifjjlQYJ`@
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
OC[C@@]1([C@H]23)N[C@H]3[C@@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-1-6-2-4(7-6)3(6)5(2)9/h2-4,7-8H,1H2/t2-,3+,4+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XUMSBMHTEQCRNP-CAGDCASVSA-N