Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H5N3
Datos Químicos de C6H5N3
ID
24017
Molecular Scaffold
dnE@@@qJYhfZfh@@
Molecular Formula
C6H5N3
Elemental Composition %
C: 42.8571428571429%
H: 35.7142857142857%
O: 0%
N: 21.4285714285714%
Weight
119.127
Programa de Cálculo
G16
SMILES
N#C[C@@H](C1)n2c1ncc2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5N3/c7-4-5-3-6-8-1-2-9(5)6/h1-2,5H,3H2/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MJDVRVACVGKANR-RXMQYKEDSA-N