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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
90847
Molecular Scaffold
davH@FAJZ}LPbYnjjjjhRSDTY@@
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@@H](C1)[C@@]23O[C@H]4[C@@H]2N1[C@@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c8-2-1-7-4-3-5(7)6(2,4)9-3/h2-5,7-8H,1H2/t2-,3-,4+,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LNMWFGJPIJOZRK-HGVZOGFYSA-N