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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
49684
Molecular Scaffold
dnFH@BAIfRjfZjiDeP@
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=CN([C@H]1CC2)[C@@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-3-7-4-1-2-5(9)6(4)7/h3-4,6H,1-2H2/t4-,6-,7?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BYXQXSRHBDAOEX-WHGBRGHBSA-N