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January 28, 2026
C4H7N3
Datos Químicos de C4H7N3
ID
872
Molecular Scaffold
gKX@@eKcRp@
Molecular Formula
C4H7N3
Elemental Composition %
C: 28.5714285714286%
H: 50%
O: 0%
N: 21.4285714285714%
Weight
97.1206
Programa de Cálculo
G16
SMILES
Nc1ccc(N)[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N3/c5-3-1-2-4(6)7-3/h1-2,7H,5-6H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HBHBLOXMPLUXQU-UHFFFAOYSA-N