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January 28, 2026
C5H7N3
Datos Químicos de C5H7N3
ID
9050
Molecular Formula
C5H7N3
Elemental Composition %
C: 33.3333333333333%
H: 46.6666666666667%
O: 0%
N: 20%
Weight
109.132
Programa de Cálculo
G16
SMILES
C[C@H](C#N)NCC#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3/c1-5(4-7)8-3-2-6/h5,8H,3H2,1H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LGPWRZUWHNUZIC-RXMQYKEDSA-N