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January 28, 2026
C5H4N4
Datos Químicos de C5H4N4
ID
49352
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C5H4N4
Elemental Composition %
C: 38.4615384615385%
H: 30.7692307692308%
O: 0%
N: 30.7692307692308%
Weight
120.115
Programa de Cálculo
G16
SMILES
N=CN([C@H]1C#N)[C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H4N4/c6-1-4-5(2-7)9(4)3-8/h3-5,8H/t4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SSFPWZBSMSAHDL-RFZPGFLSSA-N