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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
78057
Molecular Scaffold
gGy@BDf[GUjjRfP@
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]1C2=O)[C@@H]2N1C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-3-4-6(9)5(3)7(4)2-8/h2-5H,1H3/t3-,4-,5+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ITJWBGCEIMUAEF-ZGQXEFDQSA-N