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January 28, 2026
C5H8N4
Datos Químicos de C5H8N4
ID
129964
Molecular Scaffold
dag@@@rdiglinZjj@G|HfX`
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@@]1N=C(C2CC2)[N]N1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H10N4/c6-5-7-4(8-9-5)3-1-2-3/h3,5,9H,1-2,6H2,(H,7,8)/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LPGYGCFYZNZGDU-RXMQYKEDSA-N