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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
71856
Molecular Scaffold
daVH@LAJVjIfzfjjqDTZ@@
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@@]1(C2)[C@@H]3OC=N[C@H]2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-6-1-3-4(6)5(6)9-2-7-3/h2-5,8H,1H2/t3-,4+,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MJBVPYBZKPEDBA-JGWLITMVSA-N