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January 28, 2026
C5H8N2
Datos Químicos de C5H8N2
ID
3035
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C5H8N2
Elemental Composition %
C: 33.3333333333333%
H: 53.3333333333333%
O: 0%
N: 13.3333333333333%
Weight
96.1325
Programa de Cálculo
G16
SMILES
N#CCC[C@@H]1NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2/c6-3-1-2-5-4-7-5/h5,7H,1-2,4H2/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QYFGLNAGGQYRID-YFKPBYRVSA-N