Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
67412
Molecular Scaffold
dfF@@@RfTsJJjjjRET@
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@@]12[C@]3(C#N)N[C@H]1C[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c7-2-5-3-1-4(9-5)6(3,5)8/h3-4,9H,1,8H2/t3-,4+,5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CAGVIIJLANDLQW-MOJAZDJTSA-N