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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
81763
Molecular Scaffold
gJx@@eKEcUUE@@
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@@]1([C@H]2O)N[C@@H]1[C@@H]2O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c6-1-5-3(7-5)2(8)4(5)9/h2-4,7-9H/t2-,3-,4+,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YWDZWDZICAXCGQ-SQOUGZDYSA-N