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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
105330
Molecular Scaffold
gJx@@eSLcUT`h`@
Molecular Formula
C6H9N3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
NC[C@]1(C#N)N(C2)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10N3/c7-3-6(4-8)1-5-2-9(5)6/h5,9H,1-3,7H2/t5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JGFYVWIQDOUURG-NTSWFWBYSA-N