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January 28, 2026
C3H4N2
Datos Químicos de C3H4N2
ID
143
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C3H4N2
Elemental Composition %
C: 33.3333333333333%
H: 44.4444444444444%
O: 0%
N: 22.2222222222222%
Weight
68.0788
Programa de Cálculo
G16
SMILES
N#C[C@@H]1NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H4N2/c4-1-3-2-5-3/h3,5H,2H2/t3-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PGZUFTROELAOMP-VKHMYHEASA-N