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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
49021
Molecular Scaffold
dnfH@JAJ[TpjijjjlaDj`@
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=C[C@@]12N(C3)[C@H]3[C@@H]1OC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c8-2-6-3-9-5(6)4-1-7(4)6/h2,4-5,7H,1,3H2/t4-,5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XERUPMAIXCZNDW-PBXRRBTRSA-N