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January 28, 2026
C4H6N2O2
Datos Químicos de C4H6N2O2
ID
9943
Molecular Scaffold
eO@Hyj@
Molecular Formula
C4H6N2O2
Elemental Composition %
C: 28.5714285714286%
H: 42.8571428571429%
O: 14.2857142857143%
N: 14.2857142857143%
Weight
114.104
Programa de Cálculo
G16
SMILES
N[C@@H]([C@H]1O)[C@]1(C#N)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N2O2/c5-1-4(8)2(6)3(4)7/h2-3,7-8H,6H2/t2-,3+,4+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BFTHQMMBNNFESJ-UZBSEBFBSA-N