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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
67138
Molecular Scaffold
dnfH@DAIfHfifjjhZ@@
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@]([C@H]1C2)([C@]11O)N2C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-5-3-2-7(5)4(8)6(3,5)9/h3,9H,2H2,1H3/t3-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XJVWOUHGYXNDLE-PQLUHFTBSA-N