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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
37385
Molecular Scaffold
diND@NCDif{Jif{ajjjjjHbJTfP@
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]12)N1[C@@H]1[C@@H]3O[C@H]2O[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-2-6-8-4-3(7(1)2)5(4)9-6/h2-6H,1H2/t2-,3-,4+,5-,6+,7?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VMROKSSVWKFAQE-NSYOLHAMSA-N