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January 28, 2026
C5H8N2
Datos Químicos de C5H8N2
ID
3756
Molecular Scaffold
gKT@ADiYi@@
Molecular Formula
C5H8N2
Elemental Composition %
C: 33.3333333333333%
H: 53.3333333333333%
O: 0%
N: 13.3333333333333%
Weight
96.1325
Programa de Cálculo
G16
SMILES
Cc1ccnn1C
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2/c1-5-3-4-6-7(5)2/h3-4H,1-2H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LSZQMSSIUQNTDX-UHFFFAOYSA-N