Atomic properties used as the atomic weightings for descriptor calculation in DRAGON.
For each property, the unscaled and carbon atom scaled values are shown.
|
Atomic Mass |
VdW Volume |
Electronegativity |
Polarizability |
||||
Atom |
m |
m/m(C) |
v |
v/v(C) |
e |
e/e(C) |
p |
p/p(C) |
H |
1.01 |
0.08 |
6.71 |
0.30 |
2.59 |
0.94 |
0.67 |
0.38 |
B |
10.81 |
0.90 |
17.88 |
0.80 |
2.28 |
0.83 |
3.03 |
1.72 |
C |
12.01 |
1.00 |
22.45 |
1.00 |
2.75 |
1.00 |
1.76 |
1.00 |
N |
14.01 |
1.17 |
15.60 |
0.69 |
3.19 |
1.16 |
1.10 |
0.63 |
O |
16.00 |
1.33 |
11.49 |
0.51 |
3.65 |
1.33 |
0.80 |
0.46 |
F |
19.00 |
1.58 |
9.20 |
0.41 |
4.00 |
1.46 |
0.56 |
0.32 |
Al |
26.98 |
2.25 |
36.51 |
1.63 |
1.71 |
0.62 |
6.80 |
3.86 |
Si |
28.09 |
2.34 |
31.98 |
1.42 |
2.14 |
0.78 |
5.38 |
3.06 |
P |
30.97 |
2.58 |
26.52 |
1.18 |
2.52 |
0.92 |
3.63 |
2.06 |
S |
32.07 |
2.67 |
24.43 |
1.09 |
2.96 |
1.08 |
2.90 |
1.65 |
Cl |
35.45 |
2.95 |
22.45 |
1.00 |
3.48 |
1.27 |
2.18 |
1.24 |
Cr |
52.00 |
4.33 |
44.60 |
1.99 |
1.66 |
0.60 |
11.60 |
6.59 |
Mn |
54.94 |
4.57 |
43.40 |
1.93 |
2.20 |
0.80 |
9.40 |
5.34 |
Fe |
55.85 |
4.65 |
41.05 |
1.83 |
2.20 |
0.80 |
8.40 |
4.77 |
Co |
58.93 |
4.91 |
35.04 |
1.56 |
2.56 |
0.93 |
7.50 |
4.26 |
Ni |
58.69 |
4.89 |
17.16 |
0.76 |
1.94 |
0.71 |
6.80 |
3.86 |
Cu |
63.55 |
5.29 |
11.49 |
0.51 |
1.98 |
0.72 |
6.10 |
3.47 |
Zn |
65.39 |
5.44 |
11.25 |
0.50 |
2.23 |
0.81 |
7.10 |
4.03 |
Ga |
69.72 |
5.81 |
27.39 |
1.22 |
2.42 |
0.88 |
8.12 |
4.61 |
Ge |
72.61 |
6.05 |
28.73 |
1.28 |
2.62 |
0.95 |
6.07 |
3.45 |
As |
74.92 |
6.24 |
26.52 |
1.18 |
2.83 |
1.03 |
4.31 |
2.45 |
Se |
78.96 |
6.57 |
28.73 |
1.28 |
3.01 |
1.09 |
3.77 |
2.14 |
Br |
79.90 |
6.65 |
31.06 |
1.38 |
3.22 |
1.17 |
3.05 |
1.73 |
Mo |
95.94 |
7.99 |
33.51 |
1.49 |
1.15 |
0.42 |
12.80 |
7.27 |
Ag |
107.87 |
8.98 |
21.31 |
0.95 |
1.83 |
0.67 |
7.20 |
4.09 |
Cd |
112.41 |
9.36 |
16.52 |
0.74 |
1.98 |
0.72 |
7.20 |
4.09 |
In |
114.82 |
9.56 |
30.11 |
1.34 |
2.14 |
0.78 |
10.20 |
5.80 |
Sn |
118.71 |
9.88 |
45.83 |
2.04 |
2.30 |
0.84 |
7.70 |
4.38 |
Sb |
121.76 |
10.14 |
38.79 |
1.73 |
2.46 |
0.89 |
6.60 |
3.75 |
Te |
127.60 |
10.62 |
36.62 |
1.63 |
2.62 |
0.95 |
5.50 |
3.13 |
I |
126.90 |
10.57 |
38.79 |
1.73 |
2.78 |
1.01 |
5.35 |
3.04 |
Gd |
157.25 |
13.09 |
72.78 |
3.24 |
2.00 |
0.73 |
23.50 |
13.35 |
Pt |
195.08 |
16.24 |
22.45 |
1.00 |
2.28 |
0.83 |
6.50 |
3.69 |
Au |
196.97 |
16.40 |
19.16 |
0.85 |
2.54 |
0.92 |
5.80 |
3.30 |
Hg |
200.59 |
16.70 |
15.60 |
0.69 |
2.20 |
0.80 |
5.70 |
3.24 |
Tl |
204.38 |
17.02 |
31.54 |
1.40 |
2.25 |
0.82 |
7.60 |
4.32 |
Pb |
207.20 |
17.25 |
34.53 |
1.54 |
2.29 |
0.83 |
6.80 |
3.86 |
Bi |
208.98 |
17.40 |
38.79 |
1.73 |
2.34 |
0.85 |
7.40 |
4.20 |