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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
123992
Molecular Scaffold
diT`@@anRegb[a@Hhhi@@
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
C1N[C@H]1c1cncnn1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N4/c1-5(4-2-7-4)9-8-3-6-1/h1,3-4,7H,2H2/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DEASUOUMHLZKME-SCSAIBSYSA-N