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January 28, 2026
C4H6N2
Datos Químicos de C4H6N2
ID
726
Molecular Scaffold
gKT@ADiYi@@
Molecular Formula
C4H6N2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
82.1056
Programa de Cálculo
G16
SMILES
Cc1ccn[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XKVUYEYANWFIJX-UHFFFAOYSA-N