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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
84972
Molecular Scaffold
gOp`ATfUkZZ`G|SX
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](C=CC1=O)O[C@]1[NH]
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c1-4-2-3-5(8)6(7)9-4/h2-4,6-7H,1H3/t4-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PAQMAGVIXBHGHP-UJURSFKZSA-N