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January 28, 2026
C5H6N2O
Datos Químicos de C5H6N2O
ID
12046
Molecular Scaffold
gJx@@eKEcUThe@@
Molecular Formula
C5H6N2O
Elemental Composition %
C: 35.7142857142857%
H: 42.8571428571429%
O: 7.14285714285714%
N: 14.2857142857143%
Weight
110.116
Programa de Cálculo
G16
SMILES
N#C[C@]1([C@@H]2N[C@@H]2C1)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O/c6-2-5(8)1-3-4(5)7-3/h3-4,7-8H,1H2/t3-,4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SMZMGBBLZUYDLH-UOWFLXDJSA-N