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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
23409
Molecular Scaffold
dafH@JAJ[eB[jijTbD`@
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/N=C1C=C[C@@H]2[C@H]1OC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-7-5-2-1-4-3-9-6(4)5/h1-2,4,6,8H,3H2/t4-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LDKNXFSDUWYEJG-INEUFUBQSA-N