Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
71969
Molecular Scaffold
dfF@@@RfTsJJjjjRId@
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@@]1(C2)[C@]3(C#N)N[C@H]2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c1-6-2-4-5(6)7(6,3-8)9-4/h4-5,9H,2H2,1H3/t4-,5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AVVJVBGKARSWEI-MVIOUDGNSA-N