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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
22432
Molecular Scaffold
daVH@NCIEIbfIQMUTuYDRY@@
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/N=C(C1)/[C@H]2[C@]11O[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-7-3-1-6-2-4(9-6)5(3)6/h4-5,8H,1-2H2/b7-3+/t4-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DYLYJQJPTBJYNL-MSPFRJGDSA-N