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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
28285
Molecular Scaffold
daU@@@IJVwBifyjjjIHTjL`_pbYf@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
NC([CH]1)=N[C@]2N1[C@@H]1[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c7-5-2-9-4-1-3(4)6(9)8-5/h2-4,6,9H,1H2,(H2,7,8)/t3-,4-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZISNVCJINHSFPM-FKZODXBYSA-N