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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
45264
Molecular Scaffold
divD@DCdfU[BX^EjjjbrDjPp@
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=C1N[C@@H]2[C@H]1[C@@H]1O[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-6-4-2(7-6)1-3-5(4)9-3/h2-5H,1H2,(H,7,8)/t2-,3-,4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BKTLUOMGSLEMGA-TXICZTDVSA-N