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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
46572
Molecular Scaffold
divD@DCdfVxj[fEjjjlrUFP@
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=C1NC[C@@]2(C3)O[C@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-5-4-3-1-6(4,9-3)2-7-5/h3-4H,1-2H2,(H,7,8)/t3-,4+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PPCNGLQPMDXLLR-ALEPSDHESA-N