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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
48582
Molecular Scaffold
dnFH@BAIfRZfZjjDP@
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=C[C@](C1)(C2)N[C@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-3-6-1-4(7-6)5(9)2-6/h3-4,7H,1-2H2/t4-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WERBJTVMJAREKU-XINAWCOVSA-N