Table 2.
Physicochemical properties (in silico) of dyes MHI-06 and 6a–o calculated using ChemAxon. The data calculated (at pH 7.4) include: logD, polarizability, dipole moment (debye), number of rotatable bonds, volume (Å3), molecular surface area (Å3), and molar mass (g/mol).
| Dye | logD | Polarizability | Dipole Moment | Rot. Bonds | Volume | Molec. Surface Area | Molar Mass |
|---|---|---|---|---|---|---|---|
| MHI-06 | 4.97 | 59.45 | 2.48 | 8 | 441.44 | 693.216 | 584.54 |
| 6a | 6.07 | 65.57 | 8.35 | 4 | 519.85 | 814.001 | 652.66 |
| 6b | 7.28 | 69.15 | 12.3 | 4 | 547.45 | 845.982 | 721.55 |
| 6c | 7.61 | 70.67 | 13.02 | 4 | 556.15 | 854.732 | 810.46 |
| 6d | 5.75 | 70.51 | 27.66 | 6 | 569.71 | 907.778 | 712.72 |
| 6e | 8.05 | 80.82 | 11.87 | 4 | 604.27 | 936.392 | 752.78 |
| 6f | 6.75 | 69.26 | 3.2 | 6 | 552.14 | 874.685 | 680.72 |
| 6g | 7.99 | 72.84 | 4.81 | 6 | 579.48 | 906.491 | 749.6 |
| 6h | 8.32 | 74.35 | 4.97 | 6 | 588.47 | 915.629 | 838.51 |
| 6i | 6.47 | 74.2 | 25.29 | 8 | 603.83 | 969.908 | 740.77 |
| 6j | 8.76 | 84.51 | 4.59 | 6 | 638.63 | 999.272 | 7803.84 |
| 6k | 8.72 | 76.65 | 2.85 | 10 | 620.01 | 996.744 | 736.81 |
| 6l | 9.92 | 80.23 | 4.63 | 10 | 647.91 | 1029.597 | 805.71 |
| 6m | 10.25 | 81.71 | 4.96 | 10 | 656.64 | 1038.143 | 894.62 |
| 6n | 8.40 | 81.59 | 26.66 | 12 | 672.63 | 1094.66 | 796.88 |
| 6o | 10.69 | 91.9 | 3.96 | 10 | 708.29 | 1124.8 | 836.95 |