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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
81813
Molecular Scaffold
gJx@@eKEcUUD`@
Molecular Formula
C6H9N3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
C[C@]1([C@@H]2C#N)N[C@H]1[C@H]2N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c1-6-3(2-7)4(8)5(6)9-6/h3-5,9H,8H2,1H3/t3-,4-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KWLKFHRBAUPEIT-ARQDHWQXSA-N