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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
67016
Molecular Scaffold
dnfH@FAIfHfifjjdrM@@
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@]1([C@@]2(C3)O)N3[C@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c1-5-3-4(8)6(5,9)2-7(3)5/h3,7,9H,2H2,1H3/t3-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MBKXEAOXZWGKON-PYWDMBMJSA-N