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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
123585
Molecular Scaffold
diw@@@aDiY_BknEjjjlrDn`OxSLK@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
C1N2N=N[C@]3[C@]2[C@@H]1CC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c1-2-5-6-4(1)3-9(6)8-7-5/h4-6H,1-3H2/t4-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VPWFQRIKAIBVDF-NGJCXOISSA-N