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January 28, 2026
C3H6N6
Datos Químicos de C3H6N6
ID
127169
Molecular Scaffold
gKR@ADTiVi@@
Molecular Formula
C3H6N6
Elemental Composition %
C: 20%
H: 40%
O: 0%
N: 40%
Weight
126.123
Programa de Cálculo
G16
SMILES
CN(C=N)c1n[nH]nn1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H6N6/c1-9(2-4)3-5-7-8-6-3/h2,4H,1H3,(H,5,6,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YMMNIXFJDLZMNJ-UHFFFAOYSA-N