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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
24232
Molecular Scaffold
diw@@@kdie[JX^FVjjdIC@@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
C([C@H]1N[C@@H]11)c2c1nc[nH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c1-3-5(8-2-7-3)6-4(1)9-6/h2,4,6,9H,1H2,(H,7,8)/t4-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DVVXJBYVOKFOJU-INEUFUBQSA-N