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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
23586
Molecular Scaffold
daVH@NAJYgJJbZjijJDdIU@@
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=C1[C@H]2O[C@H]3[C@@H]1[C@@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-7-5-4-2-1-3(4)9-6(2)5/h2-4,6,8H,1H2/b7-5-/t2-,3+,4-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PGADWNOCJIRTGM-OQIDSXEBSA-N