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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
37304
Molecular Scaffold
diO@@@XTjUVDIj{ajjjjXEDQDjWPG|IfL`
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
[CH]1N([C@H]2[C@H]3N[C@@H]33)[C@@H]2[C@@H]3[N]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c1-7-3-2-4(8-2)6-5(3)9(1)6/h1-9H/t2-,3-,4+,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
INXVSCPZNHQATA-MDMQIMBFSA-N