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January 28, 2026
C5H6N2
Datos Químicos de C5H6N2
ID
3306
Molecular Scaffold
gJx@@eSLcUTaI@@
Molecular Formula
C5H6N2
Elemental Composition %
C: 38.4615384615385%
H: 46.1538461538462%
O: 0%
N: 15.3846153846154%
Weight
94.1166
Programa de Cálculo
G16
SMILES
N#C[C@@H]1[C@H](C2)N2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N2/c6-1-4-2-7-3-5(4)7/h4-5,7H,2-3H2/t4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DTAWUYBPXVJQAG-WHFBIAKZSA-N