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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
123607
Molecular Scaffold
diw@@@aDi[WB[nEjjfdY]@@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
C1[C@@H]2c3cnnn3C[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c1-4-3-9-6(5(1)4)2-7-8-9/h2,4-5H,1,3H2/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BHAUNMHNEQMNNZ-CRCLSJGQSA-N