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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
78064
Molecular Scaffold
gGy@BDf[DujjRa`@
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
C[C@H]1N([C@H]2C=O)[C@@H]2C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c1-3-6(9)5-4(2-8)7(3)5/h2-5,7H,1H3/t3-,4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LQWBPWRQJGKTNA-UOWFLXDJSA-N