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January 28, 2026
C5H8N2
Datos Químicos de C5H8N2
ID
1065
Molecular Scaffold
gKX@@eKcRp@
Molecular Formula
C5H8N2
Elemental Composition %
C: 33.3333333333333%
H: 53.3333333333333%
O: 0%
N: 13.3333333333333%
Weight
96.1325
Programa de Cálculo
G16
SMILES
CNc1c[nH]cc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2/c1-6-5-2-3-7-4-5/h2-4,6-7H,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JWXKCUOGVRQPLZ-UHFFFAOYSA-N