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January 28, 2026
C5H6N2
Datos Químicos de C5H6N2
ID
3498
Molecular Scaffold
gJx@@eLlcUTiD`@
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]2N[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2/c6-2-3-4-1-5(3)7-4/h3-5,7H,1H2/t3-,4+,5-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UMZMPAVOBJAKHJ-ZXFHETKHSA-N