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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
37142
Molecular Scaffold
diND@J@TiV_BJf{ajjjjKDTZ`@
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
C1OC[C@]23N[C@@]12[C@H]1O[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-5-3-4(9-3)6(5,7-5)2-8-1/h3-4,7H,1-2H2/t3-,4-,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PHXMQBFOWCBVME-OMMKOOBNSA-N