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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
35349
Molecular Scaffold
dne@@@[IHhTKBijjjlBPbP@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
N#C[C@H]1N[C@]2(C3)[C@H]1N3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c7-1-4-5-6(8-4)2-9(5)3-6/h4-5,8H,2-3H2/t4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MPSPQLSTJDVOPH-RFZPGFLSSA-N