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January 28, 2026
C5H9N3
Datos Químicos de C5H9N3
ID
12629
Molecular Scaffold
gF|@AjeKxmS@@
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]1N=CN(C)C1=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9N3/c1-4-5(6)8(2)3-7-4/h3-4,6H,1-2H3/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RIXVHIGLSLGVOX-SCSAIBSYSA-N