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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
98716
Molecular Scaffold
eO@Hyj@
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
COC([C@@H](C1)[C@@H]1C#N)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-9-6(8)5-2-4(5)3-7/h4-5H,2H2,1H3/t4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BQUCYKMMQHQPOA-UHNVWZDZSA-N