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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
90466
Molecular Scaffold
gGp`ATigGVjjTV`@
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]1O[C@@H]([C@H]2C#N)[C@@H]2O1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-3-8-5-4(2-7)6(5)9-3/h3-6H,1H3/t3-,4+,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AMLVATHDIYMAMR-GUCUJZIJSA-N