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January 28, 2026
C5H9N3
Datos Químicos de C5H9N3
ID
12201
Molecular Scaffold
gBX@@eJuT@@
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@H]([C@@H]1N)N[C@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9N3/c1-3-5(7)4(2-6)8-3/h3-5,8H,7H2,1H3/t3-,4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SILPHPGZUMABHJ-VAYJURFESA-N