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January 28, 2026
C5H8N4
Datos Químicos de C5H8N4
ID
24435
Molecular Scaffold
diT`@@rnRfUrkafZj`@
Molecular Formula
C5H8N4
Elemental Composition %
C: 29.4117647058824%
H: 47.0588235294118%
O: 0%
N: 23.5294117647059%
Weight
124.147
Programa de Cálculo
G16
SMILES
C(CN1)Nc2c1nc[nH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N4/c1-2-7-5-4(6-1)8-3-9-5/h3,6-7H,1-2H2,(H,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FGLBAPOBZMMFAK-UHFFFAOYSA-N