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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
54666
Molecular Scaffold
gGq@@eJqFuSRbT@
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
NC(C1=CC[C@H]2O[C@@H]12)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c7-6(8)3-1-2-4-5(3)9-4/h1,4-5H,2H2,(H2,7,8)/t4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JPXFNNHJULVFBA-UHNVWZDZSA-N