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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
24310
Molecular Scaffold
diw@@@XTjYwJInFjjjbBPbUPG|EFIaXr@
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]1NC2)N3[C@@]1[C@@]2[N][CH]3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11N3/c1-4-6-5(7-1)2-9(6)3-8-4/h3-9H,1-2H2/t4-,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JNPXOHFNIWKQIQ-HCWXCVPCSA-N