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January 28, 2026
C3H6N6
Datos Químicos de C3H6N6
ID
123451
Molecular Scaffold
diU`@@aLKdi][BxYZjjFP@
Molecular Formula
C3H6N6
Elemental Composition %
C: 20%
H: 40%
O: 0%
N: 40%
Weight
126.123
Programa de Cálculo
G16
SMILES
C([C@@H]1NC1)n1nnnn1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H6N6/c1-3(4-1)2-9-7-5-6-8-9/h3-4H,1-2H2/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BKIBWDHICNKTIY-GSVOUGTGSA-N