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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
74664
Molecular Scaffold
daVD@LCdi[Jf[jZjhdaRhr@
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
CC1=N[C@@H]([C@H]2O[C@@H]22)[C@@H]2O1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-2-7-3-4(8-2)6-5(3)9-6/h3-6H,1H3/t3-,4-,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BYMHDRSGPAJRLZ-UNTFVMJOSA-N