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January 28, 2026
C5H8N4
Datos Químicos de C5H8N4
ID
74774
Molecular Scaffold
dnE@@@YJYRjfjjiHePG|DBIfXr@
Molecular Formula
C5H8N4
Elemental Composition %
C: 29.4117647058824%
H: 47.0588235294118%
O: 0%
N: 23.5294117647059%
Weight
124.147
Programa de Cálculo
G16
SMILES
N[C@@]1[N][C@H]2[C@](N)[N][C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H12N4/c6-4-2-1-3(9-4)5(7)8-2/h2-5,8-9H,1,6-7H2/t2-,3+,4+,5-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PMMUGZBAROXBFA-YPVPKEFPSA-N