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Analogs
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Identity
99%
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80%
70%
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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)
|
3.66 |
-2.81 |
-14.58 |
2 |
9 |
0 |
103 |
480.546 |
8 |
↓
|
|
|
Analogs
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Identity
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70%
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Type
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)
|
2.70 |
9.18 |
-15.22 |
1 |
9 |
0 |
108 |
395.419 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.70 |
10.56 |
-40.11 |
2 |
9 |
1 |
110 |
396.427 |
5 |
↓
|
|
|
|
|
|
|
Analogs
-
34480190
-
-
39240381
-
Draw
Identity
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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)
|
1.89 |
3.72 |
-12.48 |
1 |
3 |
0 |
50 |
176.171 |
0 |
↓
|
|
|
|
|
|
|
Analogs
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Identity
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70%
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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)
|
1.78 |
-1.52 |
-14.9 |
4 |
6 |
0 |
111 |
286.239 |
1 |
↓
|
|
|
|
|
|
|
Analogs
-
6484605
-
-
14437110
-
Draw
Identity
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90%
80%
70%
Vendors
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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)
|
1.99 |
-0.46 |
-15.14 |
4 |
7 |
0 |
120 |
316.265 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.53 |
0.12 |
-47.83 |
3 |
7 |
-1 |
123 |
315.257 |
2 |
↓
|
|
|
Analogs
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Identity
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90%
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70%
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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)
|
2.80 |
7.23 |
-10.23 |
1 |
3 |
0 |
50 |
270.259 |
1 |
↓
|
|
|
|
|
Analogs
-
186642
-
-
186648
-
-
186639
-
Draw
Identity
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90%
80%
70%
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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)
|
2.16 |
-1.87 |
-40.07 |
3 |
4 |
0 |
72 |
326.783 |
2 |
↓
|
|
|
Analogs
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Identity
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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)
|
2.65 |
0.11 |
-6.82 |
1 |
4 |
0 |
55 |
276.119 |
5 |
↓
|
|
|
Analogs
-
34476708
-
-
34560483
-
-
408199
-
Draw
Identity
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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)
|
2.11 |
6.14 |
-8.58 |
1 |
6 |
0 |
73 |
256.265 |
1 |
↓
|
|
|
|
|
Analogs
-
1542905
-
Draw
Identity
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90%
80%
70%
Vendors
And 31 More
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)
|
2.43 |
-7.63 |
-51.16 |
5 |
5 |
1 |
92 |
372.561 |
8 |
↓
|
|
|
|
|
Analogs
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Identity
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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)
|
3.58 |
-5.48 |
-20.19 |
2 |
6 |
0 |
82 |
411.527 |
7 |
↓
|
|
|
Analogs
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Identity
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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)
|
2.70 |
-2.84 |
-19.2 |
0 |
7 |
0 |
75 |
464.522 |
4 |
↓
|
|
|
Analogs
-
10518240
-
Draw
Identity
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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)
|
3.38 |
-7.37 |
-13.24 |
1 |
6 |
0 |
83 |
406.529 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.38 |
-6.79 |
-45.87 |
0 |
6 |
-1 |
85 |
405.521 |
6 |
↓
|
|
|
Analogs
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Identity
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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)
|
4.10 |
8.37 |
-19.25 |
2 |
5 |
0 |
75 |
410.47 |
5 |
↓
|
|
|
|
|
Analogs
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Identity
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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)
|
2.53 |
8.27 |
-18.79 |
1 |
7 |
0 |
81 |
431.492 |
3 |
↓
|
|
|
|
|
|
|
|
|
|
|
Analogs
-
43460546
-
Draw
Identity
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And 8 More
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)
|
4.13 |
7.92 |
-12.3 |
1 |
6 |
0 |
82 |
356.374 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.13 |
8.91 |
-53.96 |
0 |
6 |
-1 |
85 |
355.366 |
5 |
↓
|
|
|
Analogs
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Identity
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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)
|
2.56 |
2.64 |
-11.61 |
2 |
4 |
0 |
71 |
254.241 |
1 |
↓
|
|
|
Analogs
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Identity
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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)
|
2.39 |
8.57 |
-55.57 |
4 |
6 |
1 |
75 |
359.457 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.39 |
9.03 |
-86.02 |
5 |
6 |
2 |
76 |
360.465 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
3.11 |
7.36 |
-48.03 |
2 |
5 |
-1 |
92 |
296.302 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
0.57 |
2.9 |
-46.87 |
2 |
5 |
-1 |
96 |
257.269 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.57 |
3.3 |
-80.32 |
3 |
5 |
0 |
97 |
258.277 |
4 |
↓
|
|
|
Analogs
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Identity
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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)
|
3.66 |
5.82 |
-14.51 |
2 |
9 |
0 |
104 |
480.546 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
3.66 |
6.1 |
-40.04 |
3 |
9 |
1 |
105 |
481.554 |
8 |
↓
|
|
|
Analogs
Draw
Identity
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90%
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70%
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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)
|
3.15 |
9.02 |
-52.07 |
0 |
4 |
-1 |
70 |
265.244 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 18 More
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)
|
0.18 |
1.97 |
-14.93 |
1 |
6 |
0 |
68 |
262.265 |
3 |
↓
|
Ref
Reference (pH 7)
|
0.18 |
1.96 |
-11.12 |
1 |
6 |
0 |
68 |
262.265 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.18 |
3.25 |
-60.21 |
2 |
6 |
1 |
72 |
263.273 |
3 |
↓
|
|
|
|
|
Analogs
-
36467
-
Draw
Identity
99%
90%
80%
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Vendors
And 4 More
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)
|
1.45 |
-10.63 |
-8.04 |
4 |
5 |
0 |
81 |
304.14 |
3 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
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70%
Vendors
And 19 More
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)
|
0.89 |
7.9 |
-10.12 |
0 |
7 |
0 |
65 |
263.301 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
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70%
Vendors
And 15 More
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)
|
0.70 |
3.09 |
-7.78 |
2 |
5 |
0 |
67 |
276.336 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 11 More
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)
|
1.46 |
-1.86 |
-14.78 |
2 |
6 |
0 |
83 |
271.276 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
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70%
Vendors
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)
|
0.21 |
-0.86 |
-55.27 |
5 |
11 |
-1 |
186 |
447.372 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.21 |
0.13 |
-105.99 |
4 |
11 |
-2 |
189 |
446.364 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
3.59 |
10.65 |
-98.88 |
0 |
5 |
-2 |
97 |
308.289 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
4.13 |
10.76 |
-47.5 |
0 |
3 |
-1 |
57 |
279.315 |
2 |
↓
|
|
|
Analogs
-
34471528
-
-
38413756
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 217 More
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)
|
3.89 |
13.15 |
-49.4 |
3 |
8 |
1 |
87 |
494.623 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.89 |
13.03 |
-52.36 |
3 |
8 |
1 |
87 |
494.623 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.89 |
10.78 |
-14.7 |
2 |
8 |
0 |
86 |
493.615 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
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)
|
1.93 |
6.5 |
-51.11 |
3 |
5 |
1 |
59 |
280.355 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.93 |
6.95 |
-81.59 |
4 |
5 |
2 |
60 |
281.363 |
3 |
↓
|
|
|
Analogs
-
34471528
-
-
38413756
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
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)
|
3.94 |
13.76 |
-49.4 |
3 |
8 |
1 |
87 |
508.65 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.94 |
13.64 |
-52.4 |
3 |
8 |
1 |
87 |
508.65 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.94 |
11.39 |
-14.78 |
2 |
8 |
0 |
86 |
507.642 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 60 More
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)
|
3.27 |
7.86 |
-49.62 |
4 |
9 |
1 |
120 |
438.537 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.44 |
10.13 |
-54 |
3 |
6 |
1 |
75 |
422.549 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.01 |
7.81 |
-31.7 |
3 |
9 |
0 |
122 |
437.529 |
4 |
↓
|
|