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January 28, 2026
C5H9N3
Datos Químicos de C5H9N3
ID
6514
Molecular Scaffold
eO@Hyj@
Molecular Formula
C5H9N3
Elemental Composition %
C: 29.4117647058824%
H: 52.9411764705882%
O: 0%
N: 17.6470588235294%
Weight
111.147
Programa de Cálculo
G16
SMILES
C[C@@](C1)([C@]1(C#N)N)N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9N3/c1-4(7)2-5(4,8)3-6/h2,7-8H2,1H3/t4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
TVPNDUQGYSTDHH-UHNVWZDZSA-N