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January 28, 2026
C3H6N4
Datos Químicos de C3H6N4
ID
3860
Molecular Scaffold
gKT@ADiYi@@
Molecular Formula
C3H6N4
Elemental Composition %
C: 23.0769230769231%
H: 46.1538461538462%
O: 0%
N: 30.7692307692308%
Weight
98.1086
Programa de Cálculo
G16
SMILES
Nc1cc(N)n[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H6N4/c4-2-1-3(5)7-6-2/h1H,(H5,4,5,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KGBBJPZIDRELDP-UHFFFAOYSA-N