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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
30005
Molecular Scaffold
dad`@@rnRfUJfzVjjBPOxPl[@
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
CN1[C@]2NC=NC2=N[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N4/c1-9-3-8-4-5(9)7-2-6-4/h2-3,5H,1H3,(H,6,7,8)/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RAVWEJMLKREFRY-YFKPBYRVSA-N