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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
39591
Molecular Scaffold
diW@@@sdieZa[fjjjB`OxQly@
Molecular Formula
C6H9N3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
[CH](N1)[N][C@@H]2C1=NCCC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10N3/c1-2-5-6(7-3-1)9-4-8-5/h4-5,8H,1-3H2,(H,7,9)/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DFDHBDLRYWVOPI-YFKPBYRVSA-N