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January 28, 2026
C4H6N2
Datos Químicos de C4H6N2
ID
711
Molecular Scaffold
dfE@@@iJUaLHjjjhhbKHR@
Molecular Formula
C4H6N2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
82.1056
Programa de Cálculo
G16
SMILES
N1[C@H]2[C@H]3N[C@H]3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N2/c5-1-2(5)4-3(1)6-4/h1-6H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SQMQVEFJLROUII-UHFFFAOYSA-N