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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
123647
Molecular Scaffold
dit`@@pnRemlIaxVjjjqIRF@aDsD@
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
C1N2[N]C=N[C@@]2[C@@H]2N[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N4/c1-3-4(8-3)5-6-2-7-9(1)5/h2-5,8H,1H2,(H,6,7)/t3-,4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NATBBHBVLQYLAY-WDCZJNDASA-N