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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
56971
Molecular Scaffold
eO`BNZ`@
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]([C@@H](C1)N1C=O)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c6-1-5(9)4-2-7(4)3-8/h3-5,9H,2H2/t4-,5-,7?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ITPSRQBGZSUJHM-CNGBTNQNSA-N