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January 28, 2026
C5H8N2
Datos Químicos de C5H8N2
ID
3584
Molecular Scaffold
dne@@@YJexpjijjjbBQBUP@
Molecular Formula
C5H8N2
Elemental Composition %
C: 33.3333333333333%
H: 53.3333333333333%
O: 0%
N: 13.3333333333333%
Weight
96.1325
Programa de Cálculo
G16
SMILES
C1N2[C@@H]1[C@H]1N[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9N2/c1-3-5(6-3)4-2-7(1)4/h3-7H,1-2H2/t3-,4+,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QFUBVYCWVPNFJB-VPENINKCSA-N