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January 28, 2026
C3H9N6
Datos Químicos de C3H9N6
ID
130388
Molecular Scaffold
gKR@AEdiVf@@
Molecular Formula
C3H9N6
Elemental Composition %
C: 16.6666666666667%
H: 50%
O: 0%
N: 33.3333333333333%
Weight
129.146
Programa de Cálculo
G16
SMILES
NC[C@@H](c1nnn[nH]1)[NH3]
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H9N6/c4-1-2(5)3-6-8-9-7-3/h2H,1,4H2,5H3,(H,6,7,8,9)/t2-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WNVAREQKHQJSKL-REOHCLBHSA-N