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January 28, 2026
C3H3N3
Datos Químicos de C3H3N3
ID
218
Molecular Scaffold
gF|@AbeJfkS@OxaP
Molecular Formula
C3H3N3
Elemental Composition %
C: 33.3333333333333%
H: 33.3333333333333%
O: 0%
N: 33.3333333333333%
Weight
81.0778
Programa de Cálculo
G16
SMILES
C1=NC=N=C[N]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H4N3/c1-4-2-6-3-5-1/h1-3H,(H,4,5)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RTGHHTASQKFKNA-UHFFFAOYSA-N