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January 28, 2026
C4H9N3
Datos Químicos de C4H9N3
ID
2535
Molecular Formula
C4H9N3
Elemental Composition %
C: 25%
H: 56.25%
O: 0%
N: 18.75%
Weight
99.1365
Programa de Cálculo
G16
SMILES
CN[C@@H](CN)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H9N3/c1-7-4(2-5)3-6/h4,7H,2,5H2,1H3/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PTWZRDNXKDFCFR-BYPYZUCNSA-N