Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H6N2
Datos Químicos de C7H6N2
ID
24021
Molecular Scaffold
dnF@@@RigJIjfZ@@
Molecular Formula
C7H6N2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 0%
N: 13.3333333333333%
Weight
118.139
Programa de Cálculo
G16
SMILES
N#C[C@@H]1c2cccn2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6N2/c8-4-6-5-9-3-1-2-7(6)9/h1-3,6H,5H2/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GMHKCZKXDUUQCI-LURJTMIESA-N