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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
62324
Molecular Scaffold
dfF@@@RiXqBJjjjHEBQE@@
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@@]1([C@@H]2N(C3)[C@H]3[C@H]12)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N3/c7-2-6(8)4-3-1-9(3)5(4)6/h3-5,9H,1,8H2/t3-,4-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WYJCNCUJQSTSCE-ZXXMMSQZSA-N