CCCc1ccccc1C(=O)c1ccccc1
Predicted BDE: 94.5 kcal/mol
Similar DFT-Calculated Bonds
C/C=C/C(=O)/C(C)=C/C
BDE(DFT): 94.1 kcal/molDistance: 0.55
CC(=O)c1cnc(Cl)cn1
BDE(DFT): 94.8 kcal/molDistance: 0.65
CNC(=S)N[C@H]1CC12CC2
BDE(DFT): 94.6 kcal/molDistance: 0.68
CNC(=S)N[C@H]1CC1(F)F
BDE(DFT): 94.5 kcal/molDistance: 0.69
CNC(=S)N[C@H]1C[C@H]1C
BDE(DFT): 95.0 kcal/molDistance: 0.70
CNC(=S)N[C@@H]1CC12CC2
BDE(DFT): 94.6 kcal/molDistance: 0.71
CNC(=S)N[C@@H]1CC1(F)F
BDE(DFT): 94.5 kcal/molDistance: 0.71
CC(=O)c1ccncc1
BDE(DFT): 95.3 kcal/molDistance: 0.72
CNC(=S)N[C@@H]1C[C@@H]1C
BDE(DFT): 95.0 kcal/molDistance: 0.73
CC(C)(C)CNC(=S)NN
BDE(DFT): 95.0 kcal/molDistance: 0.73