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January 28, 2026
C5H7N3
Datos Químicos de C5H7N3
ID
15542
Molecular Scaffold
gKT@AdiZj@_p`dp
Molecular Formula
C5H7N3
Elemental Composition %
C: 33.3333333333333%
H: 46.6666666666667%
O: 0%
N: 20%
Weight
109.132
Programa de Cálculo
G16
SMILES
CN([CH][N]C1)[C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N3/c1-8-4-7-3-5(8)2-6/h4-5,7H,3H2,1H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FEIBIQHNQUWGDA-RXMQYKEDSA-N