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January 28, 2026
C5H8N2
Datos Químicos de C5H8N2
ID
1042
Molecular Scaffold
gKT@AdiVf@@
Molecular Formula
C5H8N2
Elemental Composition %
C: 33.3333333333333%
H: 53.3333333333333%
O: 0%
N: 13.3333333333333%
Weight
96.1325
Programa de Cálculo
G16
SMILES
CCc1ncc[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3,(H,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PQAMFDRRWURCFQ-UHFFFAOYSA-N