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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
45708
Molecular Scaffold
diVD@FCdfYTfxVjjZD`@
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=C1[C@H](CCO2)C2=NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-5-3-7-6-4(5)1-2-9-6/h4H,1-3H2/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BTTXXHDSDPEKDY-BYPYZUCNSA-N