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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
39033
Molecular Scaffold
divD@LCdieXjX^FfjjdIC@@
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
C1[C@]23O[C@@H]3CN=C2OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-2-8-5-6(1)4(9-6)3-7-5/h4H,1-3H2/t4-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DAPGSSNVJZQEFW-INEUFUBQSA-N