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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
71560
Molecular Scaffold
dfF@@@RidIJpjjjPDd@
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@]1(C2)[C@@]3(C=O)N2[C@@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c8-3-5-1-4-6(5,9)2-7(4)5/h3-4,7,9H,1-2H2/t4-,5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VRNZNRMOQRFCAW-PBXRRBTRSA-N