Table 2.
Compound | Atomic chargesa
|
Torsion anglesb
|
logP | ||
---|---|---|---|---|---|
qA | qB | θA | θB | ||
1a | −0.086 | −0.032 | 76.79 | −51.12 | 4.80 |
1b | −0.081 | −0.041 | 76.76 | −51.27 | 4.76 |
1c | −0.082 | −0.047 | −76.83 | 51.58 | 5.15 |
1d | −0.092 | −0.053 | 76.90 | −51.53 | 4.33 |
1e | −0.133 | −0.055 | 76.59 | −51.86 | 4.70 |
1f | −0.130 | −0.058 | −76.79 | 51.55 | 4.86 |
1g | −0.130 | −0.061 | −76.84 | 51.72 | 5.38 |
2a | −0.093 | −0.028 | −51.30 | 50.72 | 5.01 |
2b | −0.089 | −0.042 | −51.28 | 51.12 | 4.96 |
2c | −0.083 | −0.045 | −51.27 | 51.42 | 5.35 |
2d | −0.079 | −0.053 | −51.32 | 51.83 | 4.53 |
2e | −0.087 | −0.053 | −51.27 | 51.56 | 4.90 |
2f | −0.085 | −0.056 | −51.25 | 51.36 | 5.07 |
2g | −0.084 | −0.059 | −51.24 | 51.58 | 5.58 |
3a | −0.092 | −0.022 | −51.14 | 50.98 | 5.03 |
3b | −0.096 | −0.039 | −51.11 | 51.09 | 4.98 |
3c | −0.089 | −0.043 | −51.14 | 51.41 | 5.38 |
3d | −0.086 | −0.053 | 51.17 | −51.86 | 4.56 |
3e | −0.095 | −0.050 | −51.14 | 51.56 | 4.93 |
3f | −0.092 | −0.053 | −51.14 | 51.37 | 5.09 |
3g | −0.092 | −0.056 | −51.16 | 51.57 | 5.61 |
4a | −0.092 | — | −69.54 | — | 2.92 |
4b | −0.083 | — | −51.50 | — | 3.12 |
4c | −0.090 | — | −50.68 | 3.14 |