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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
123548
Molecular Scaffold
diw@@@pdi[[B[fEjjjlRTf`OxQLq@
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]2N3[N]C=N[C@@]3[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c1-4-2-5(1)9-6(4)7-3-8-9/h3-6H,1-2H2,(H,7,8)/t4?,5?,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DMFBCRAAFFFMJS-WRVKLSGPSA-N