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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
123564
Molecular Scaffold
dit`@@aFReUInxVjjZQet@
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
C([C@H]1C2)N1c1c2nn[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N4/c1-3-2-9(3)5-4(1)6-8-7-5/h3,9H,1-2H2,(H,6,7,8)/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XYHPFSGUBORVAE-GSVOUGTGSA-N