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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
51065
Molecular Scaffold
dfDH@@RfTsJJjjjrDdj@@
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=CO[C@@]12[C@H]3O[C@@H]1[C@@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c7-2-8-6-3-1-4(6)9-5(3)6/h2-5,7H,1H2/t3-,4-,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YGPOQHZNRFOUOL-BXKVDMCESA-N