Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
76097
Molecular Scaffold
gGt@@TizHvjjTfP@
Molecular Formula
C6H9N3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
CN([C@@H]1[C@@H]2NC2)[C@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c1-9-5(2-7)6(9)4-3-8-4/h4-6,8H,3H2,1H3/t4-,5+,6+,9?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PXRXCSQUYGDCLG-DVVZOKHSSA-N