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January 28, 2026
C5H4N2O
Datos Químicos de C5H4N2O
ID
18842
Molecular Scaffold
daUH@BXDfYjf[fjjhdfRdtABDgX
Molecular Formula
C5H4N2O
Elemental Composition %
C: 41.6666666666667%
H: 33.3333333333333%
O: 8.33333333333333%
N: 16.6666666666667%
Weight
108.1
Programa de Cálculo
G16
SMILES
O=C1[C@H]2[N][CH]N3[C@@H]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O/c8-5-2-3-4(5)7(3)1-6-2/h1-4,6-7H/t2-,3+,4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JCXUOBUKUVQXLR-NUNKFHFFSA-N