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33673346
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-
21786
-
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Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.23 |
7.56 |
-9.9 |
1 |
3 |
0 |
36 |
264.328 |
2 |
↓
|
|
|
Analogs
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34345661
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34348049
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34951253
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pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.75 |
5.67 |
-11.48 |
3 |
5 |
0 |
82 |
325.327 |
0 |
↓
|
|
|
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xlogP
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Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.85 |
-3.39 |
-14.1 |
1 |
10 |
0 |
128 |
379.379 |
4 |
↓
|
|
|
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3834201
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.88 |
6.69 |
-8.41 |
2 |
3 |
0 |
49 |
238.29 |
1 |
↓
|
|
|
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xlogP
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Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.26 |
6.84 |
-11.8 |
0 |
5 |
0 |
47 |
281.315 |
1 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.93 |
1.59 |
-16.8 |
1 |
7 |
0 |
98 |
270.248 |
1 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.33 |
2.25 |
-60.06 |
3 |
6 |
1 |
87 |
308.383 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.33 |
1.07 |
-15.69 |
2 |
6 |
0 |
82 |
307.375 |
2 |
↓
|
|
|
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xlogP
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Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.74 |
10.15 |
-10.96 |
2 |
5 |
0 |
67 |
375.403 |
5 |
↓
|
|
|
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34333011
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xlogP
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Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.90 |
5.16 |
-9.26 |
4 |
6 |
0 |
93 |
244.233 |
2 |
↓
|
|
|
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xlogP
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Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.88 |
16.15 |
-47.35 |
2 |
6 |
1 |
63 |
484.649 |
5 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.41 |
12.78 |
-38.64 |
1 |
3 |
1 |
23 |
345.894 |
7 |
↓
|
|
|
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xlogP
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Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.23 |
8.55 |
-7.31 |
2 |
5 |
0 |
70 |
301.781 |
2 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.18 |
5.85 |
-10.31 |
2 |
4 |
0 |
65 |
267.284 |
2 |
↓
|
|
|
Analogs
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589689
-
-
589690
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.57 |
6.69 |
-16.04 |
3 |
7 |
0 |
103 |
398.422 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.57 |
7.18 |
-42.22 |
4 |
7 |
1 |
104 |
399.43 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.57 |
6.91 |
-39.83 |
4 |
7 |
1 |
104 |
399.43 |
4 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.02 |
13.56 |
-42.68 |
1 |
2 |
1 |
22 |
332.467 |
7 |
↓
|
|
|
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34571182
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34571190
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34571198
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.29 |
7.71 |
-8.02 |
0 |
1 |
0 |
17 |
182.222 |
2 |
↓
|
|
|
Analogs
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34575156
-
-
34575157
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.10 |
8.52 |
-11.05 |
2 |
7 |
0 |
82 |
469.419 |
6 |
↓
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.67 |
9.2 |
-9.12 |
1 |
4 |
0 |
55 |
371.223 |
2 |
↓
|
|
|
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3953173
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.83 |
11.2 |
-42.3 |
3 |
7 |
1 |
80 |
388.858 |
4 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
6.61 |
-1.21 |
-7.85 |
3 |
3 |
0 |
55 |
415.718 |
4 |
↓
|
|
|
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Popular Name:
1,2,3,4,5,6-HEXABROMOCYCLOHEXANE
1,2,3,4,5,6-HEXABROMOCYCLOHEXANE
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.52 |
7.74 |
-2.37 |
0 |
0 |
0 |
0 |
557.538 |
0 |
↓
|
|
|
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pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.81 |
7.33 |
-10.83 |
1 |
4 |
0 |
54 |
272.311 |
2 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.45 |
6.73 |
-8.51 |
2 |
3 |
0 |
53 |
520.946 |
1 |
↓
|
|
|
Analogs
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34986442
-
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34986443
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pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.52 |
13.45 |
-25.32 |
3 |
7 |
0 |
99 |
555.846 |
10 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.22 |
7.53 |
-17.7 |
1 |
6 |
0 |
74 |
372.417 |
7 |
↓
|
|
|
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pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.04 |
6.57 |
-12.73 |
3 |
7 |
0 |
88 |
298.35 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.04 |
6.85 |
-30.42 |
4 |
7 |
1 |
89 |
299.358 |
6 |
↓
|
|
|
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pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.84 |
21.34 |
-27.95 |
0 |
2 |
1 |
9 |
397.671 |
17 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.08 |
4.42 |
-9.1 |
3 |
5 |
0 |
81 |
356.179 |
0 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.08 |
7.7 |
-14.98 |
1 |
6 |
0 |
69 |
393.402 |
0 |
↓
|
|
|
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pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.10 |
8.81 |
-16.64 |
1 |
4 |
0 |
59 |
377.444 |
4 |
↓
|
Ref
Reference (pH 7)
|
3.10 |
8.8 |
-16.98 |
1 |
4 |
0 |
59 |
377.444 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.10 |
9.25 |
-46.22 |
2 |
4 |
1 |
60 |
378.452 |
4 |
↓
|
|
|
Analogs
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2149675
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.27 |
1.08 |
-13.3 |
3 |
5 |
0 |
91 |
270.24 |
1 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.06 |
6.95 |
-11.64 |
4 |
3 |
0 |
76 |
335.354 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.06 |
6.73 |
-38.57 |
5 |
3 |
1 |
77 |
336.362 |
4 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.19 |
8.75 |
-11.24 |
1 |
7 |
0 |
69 |
446.91 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.93 |
9.92 |
-78.3 |
3 |
7 |
2 |
75 |
448.926 |
7 |
↓
|
|
|
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13704054
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.66 |
7.11 |
-60.04 |
3 |
5 |
1 |
76 |
447.378 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
3.66 |
5.74 |
-13.74 |
2 |
5 |
0 |
71 |
446.37 |
8 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.00 |
8.7 |
-8.34 |
2 |
5 |
0 |
70 |
281.363 |
2 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.31 |
10.31 |
-16.66 |
2 |
9 |
0 |
98 |
513.598 |
10 |
↓
|
|
|
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pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.66 |
3.25 |
-14.88 |
3 |
8 |
0 |
128 |
359.725 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.66 |
4.01 |
-47.82 |
2 |
8 |
-1 |
131 |
358.717 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.90 |
4.58 |
-93.91 |
7 |
8 |
2 |
126 |
405.506 |
4 |
↓
|
|
|
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3928712
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pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.92 |
3.02 |
-11.13 |
3 |
5 |
0 |
93 |
294.31 |
4 |
↓
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.04 |
4.47 |
-13.78 |
8 |
6 |
0 |
152 |
380.502 |
5 |
↓
|
Ref
Reference (pH 7)
|
2.04 |
3.6 |
-6.97 |
8 |
6 |
0 |
152 |
380.502 |
5 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.71 |
-0.34 |
-10.16 |
2 |
5 |
0 |
69 |
317.396 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.03 |
-0.06 |
-31.68 |
3 |
5 |
1 |
71 |
318.404 |
2 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.05 |
8.79 |
-7.76 |
1 |
5 |
0 |
56 |
333.75 |
4 |
↓
|
|
|
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pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
-0.87 |
4.3 |
-27.94 |
3 |
5 |
1 |
72 |
323.372 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
2.71 |
6.1 |
-11.81 |
2 |
5 |
0 |
69 |
322.364 |
2 |
↓
|
|
|
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33755828
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33755830
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pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
-0.54 |
5.06 |
-28.1 |
1 |
4 |
1 |
46 |
282.319 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
3.05 |
6.85 |
-11.71 |
0 |
4 |
0 |
43 |
281.311 |
1 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.05 |
6.42 |
-28.01 |
1 |
4 |
1 |
46 |
308.357 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
1.71 |
5.27 |
-99.28 |
7 |
7 |
2 |
113 |
408.481 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.64 |
8.22 |
-10.99 |
0 |
4 |
0 |
43 |
307.349 |
2 |
↓
|
|
|
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pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.47 |
10.08 |
-46.88 |
5 |
7 |
1 |
111 |
458.567 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
3.47 |
10.2 |
-15.14 |
4 |
7 |
0 |
110 |
457.559 |
7 |
↓
|
|
|
Analogs
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7992842
-
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13099130
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26499359
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pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
-1.07 |
-3.05 |
-19.05 |
5 |
10 |
0 |
144 |
320.309 |
2 |
↓
|
|
|
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pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.32 |
10.42 |
-24.15 |
2 |
8 |
0 |
106 |
598.125 |
11 |
↓
|
|
|
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.27 |
-3.12 |
-13.35 |
0 |
4 |
0 |
42 |
395.505 |
2 |
↓
|
|
|
Analogs
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34626560
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pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.73 |
7.88 |
-55.98 |
3 |
3 |
1 |
50 |
281.379 |
3 |
↓
|
|
|
Analogs
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26506842
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pH range
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xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.29 |
3.88 |
-2.56 |
1 |
3 |
0 |
42 |
434.711 |
0 |
↓
|
|