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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
79113
Molecular Scaffold
daVH@LAJYljifzfjjIHRjM@@
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
N=C([C@@H]1[C@H]23)O[C@@H]2[C@@H]3[C@@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c7-6-3-1-2(4(3)8)5(1)9-6/h1-5,7-8H/t1-,2+,3+,4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BIYLLNSLFDYFQU-SEEKMWBPSA-N