Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
64888
Molecular Scaffold
eO@Hyj@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
C[C@@](C1)([C@@]1(C)C#N)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c1-6(4-8)3-7(6,2)5-9/h3H2,1-2H3/t6-,7+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WXNBIOKVJJXMGL-KNVOCYPGSA-N