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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
35474
Molecular Scaffold
dnE@@@qJUbjfZjjJ`@
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=CN(C2)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c7-2-5-1-6-3-9(6)4-8-5/h4-6H,1,3H2/t5-,6-,9?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BIHOMIVCWHJYFG-RAJUTSIHSA-N