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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
31939
Molecular Scaffold
gKT@AdiVf@@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
COc1cnc(C=O)[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c1-9-5-2-6-4(3-8)7-5/h2-3H,1H3,(H,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GCYNTSJOTZGURN-UHFFFAOYSA-N