Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H6N2
Datos Químicos de C7H6N2
ID
66707
Molecular Scaffold
dff@@@RiXSBrbjjjh`dIIR@
Molecular Formula
C7H6N2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 0%
N: 13.3333333333333%
Weight
118.139
Programa de Cálculo
G16
SMILES
C[C@]12[C@@]3(C#N)N4[C@@H]1[C@H]4[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7N2/c1-6-4-3-5(6)9(3)7(4,6)2-8/h3-5,9H,1H3/t3-,4+,5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UCJFXCLDYDYDDZ-UOYQFSTFSA-N