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January 28, 2026
C4H6N2O
Datos Químicos de C4H6N2O
ID
999
Molecular Scaffold
gKT@AdiVf@@
Molecular Formula
C4H6N2O
Elemental Composition %
C: 30.7692307692308%
H: 46.1538461538462%
O: 7.69230769230769%
N: 15.3846153846154%
Weight
98.1046
Programa de Cálculo
G16
SMILES
Cn1c(O)ncc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N2O/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PXHFWPOPKVWXQT-UHFFFAOYSA-N