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January 28, 2026
C5H6N2O
Datos Químicos de C5H6N2O
ID
19039
Molecular Scaffold
daUH@DpDfYrhf[fjjkBUQd@
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
O=C1N([C@@H]2C3)[C@H]2[C@H]3N1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O/c8-5-6-2-1-3-4(2)7(3)5/h2-4H,1H2,(H,6,8)/t2-,3-,4-,7?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BNWKHEOGDIMHHC-HOHPEUQXSA-N