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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
23079
Molecular Scaffold
dafH@NAJ[]LijjfdbY@_pfYV@
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/N=C(/C1)[CH][C@@]2[C@@H]1OC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c8-7-5-1-4-3-9-6(4)2-5/h1,4,6,8H,2-3H2/t4-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HSIFIBZHYAPXJF-UJURSFKZSA-N