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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
66067
Molecular Scaffold
gBX@@eJuT@@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
N#C[C@@H]1NC[C@]1(C=O)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c6-1-4-5(9,3-8)2-7-4/h3-4,7,9H,2H2/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CWPUHVDJWTWYKY-CRCLSJGQSA-N