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January 28, 2026
C4H5N3
Datos Químicos de C4H5N3
ID
939
Molecular Scaffold
gF|@AbeJfkS@OxaP
Molecular Formula
C4H5N3
Elemental Composition %
C: 33.3333333333333%
H: 41.6666666666667%
O: 0%
N: 25%
Weight
95.1047
Programa de Cálculo
G16
SMILES
CC1=N=CN=C[N]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N3/c1-4-6-2-5-3-7-4/h2-3H,1H3,(H,5,6)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CAXCCXCTPNUAFH-UHFFFAOYSA-N