|
Analogs
Draw
Identity
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80%
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)
|
0.76 |
6.17 |
-42.47 |
2 |
5 |
0 |
73 |
245.282 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.76 |
5.66 |
-47.4 |
1 |
5 |
-1 |
72 |
244.274 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
0.76 |
7.51 |
-35.67 |
2 |
5 |
0 |
73 |
245.282 |
5 |
↓
|
|
|
|
|
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)
|
-0.08 |
8.59 |
-54.29 |
1 |
7 |
-1 |
100 |
245.218 |
4 |
↓
|
|
|
Analogs
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Identity
99%
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)
|
1.87 |
5.91 |
-46.1 |
0 |
4 |
-1 |
62 |
202.189 |
1 |
↓
|
|
|
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)
|
-0.26 |
4.8 |
-50.22 |
0 |
5 |
-1 |
73 |
247.274 |
2 |
↓
|
|
|
Analogs
-
42808338
-
Draw
Identity
99%
90%
80%
70%
Vendors
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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)
|
1.35 |
1.16 |
-45.73 |
1 |
5 |
-1 |
86 |
232.212 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.35 |
1.22 |
-108.02 |
0 |
5 |
-2 |
88 |
231.204 |
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)
|
-0.89 |
2.4 |
-36.56 |
0 |
6 |
-1 |
93 |
235.152 |
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)
|
2.71 |
8.17 |
-46.75 |
1 |
5 |
-1 |
78 |
246.221 |
3 |
↓
|
|
|
Analogs
-
19872493
-
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)
|
2.00 |
6.16 |
-40.16 |
1 |
6 |
-1 |
78 |
240.246 |
4 |
↓
|
|
|
Analogs
-
32188618
-
Draw
Identity
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90%
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70%
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And 48 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)
|
-0.17 |
5.79 |
-29.19 |
3 |
4 |
0 |
73 |
218.256 |
4 |
↓
|
|
|
Analogs
-
4291753
-
-
4291754
-
-
35005
-
Draw
Identity
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90%
80%
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)
|
-0.16 |
4.71 |
-31.37 |
2 |
4 |
0 |
66 |
239.296 |
3 |
↓
|
|
|
Analogs
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Identity
99%
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)
|
2.16 |
8.78 |
-50.04 |
0 |
4 |
-1 |
66 |
233.243 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.16 |
6.78 |
-9.17 |
1 |
4 |
0 |
64 |
234.251 |
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)
|
0.22 |
4.6 |
-59.51 |
1 |
6 |
-1 |
99 |
244.23 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.68 |
2.59 |
-129.17 |
0 |
6 |
-2 |
102 |
243.222 |
3 |
↓
|
|
|
Analogs
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Identity
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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)
|
0.56 |
2.7 |
-49.99 |
0 |
5 |
-1 |
98 |
224.217 |
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)
|
0.46 |
2.6 |
-55.96 |
1 |
6 |
-1 |
95 |
248.243 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.53 |
1.71 |
-109.63 |
0 |
6 |
-2 |
101 |
247.235 |
3 |
↓
|
|
|
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)
|
0.71 |
2.36 |
-50.6 |
1 |
7 |
-1 |
104 |
205.153 |
2 |
↓
|
|
|
Analogs
-
1236722
-
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)
|
-1.18 |
2.52 |
-48.09 |
1 |
7 |
-1 |
100 |
213.198 |
2 |
↓
|
|
|
Analogs
Draw
Identity
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90%
80%
70%
Vendors
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)
|
1.99 |
8.46 |
-41.51 |
2 |
4 |
0 |
66 |
242.278 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.99 |
7.99 |
-47.87 |
1 |
4 |
-1 |
65 |
241.27 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
1.99 |
6.47 |
-30.93 |
3 |
4 |
1 |
63 |
243.286 |
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)
|
-2.29 |
0.92 |
-42.48 |
1 |
7 |
-1 |
106 |
244.252 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
-2.29 |
0.53 |
-114.89 |
0 |
7 |
-2 |
105 |
243.244 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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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)
|
0.23 |
0.85 |
-56.36 |
1 |
7 |
-1 |
108 |
249.231 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.29 |
-0.32 |
-112.28 |
0 |
7 |
-2 |
114 |
248.223 |
3 |
↓
|
|
|
Analogs
-
21790105
-
-
21817936
-
Draw
Identity
99%
90%
80%
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)
|
-0.60 |
2.26 |
-47.55 |
1 |
5 |
-1 |
86 |
228.249 |
5 |
↓
|
|
|
Analogs
-
37993389
-
Draw
Identity
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90%
80%
70%
Vendors
And 7 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)
|
-0.40 |
5.26 |
-42.23 |
1 |
4 |
-1 |
69 |
242.201 |
4 |
↓
|
|
|
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)
|
-0.55 |
6.6 |
-45.67 |
1 |
5 |
-1 |
74 |
245.258 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 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)
|
0.42 |
3.88 |
-42.45 |
1 |
4 |
-1 |
69 |
224.261 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 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)
|
-0.05 |
5.24 |
-32.34 |
2 |
3 |
0 |
57 |
227.26 |
2 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
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80%
70%
Vendors
And 2 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)
|
1.09 |
5.9 |
-43.29 |
1 |
6 |
-1 |
82 |
246.225 |
3 |
↓
|
|
|
Analogs
-
38003908
-
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)
|
0.30 |
3.49 |
-60.04 |
1 |
6 |
-1 |
99 |
244.23 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.75 |
2.67 |
-122.1 |
0 |
6 |
-2 |
102 |
243.222 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.30 |
3.92 |
-90.36 |
2 |
6 |
0 |
100 |
245.238 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 13 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)
|
3.36 |
9.11 |
-48.79 |
1 |
4 |
-1 |
65 |
241.27 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.36 |
7.95 |
-46.35 |
2 |
4 |
0 |
66 |
242.278 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 22 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)
|
-0.96 |
2.66 |
-40.61 |
2 |
6 |
0 |
87 |
249.27 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.96 |
2.93 |
-98.52 |
3 |
6 |
1 |
88 |
250.278 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
-2.06 |
-1.24 |
-56.83 |
2 |
7 |
-1 |
105 |
192.091 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-2.06 |
1.03 |
-84.12 |
2 |
7 |
-1 |
109 |
192.091 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
-2.06 |
-1.12 |
-52.45 |
2 |
7 |
-1 |
105 |
192.091 |
2 |
↓
|
|
|
Analogs
-
5764040
-
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
2.67 |
9.25 |
-41.39 |
0 |
3 |
-1 |
45 |
248.689 |
4 |
↓
|
|
|
|
|
Analogs
-
36983915
-
-
37053057
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 10 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)
|
1.48 |
3.36 |
-11.24 |
1 |
4 |
0 |
59 |
248.307 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.48 |
3.46 |
-39.54 |
0 |
4 |
-1 |
61 |
247.299 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.48 |
3.64 |
-45.02 |
2 |
4 |
1 |
60 |
249.315 |
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)
|
3.45 |
5.65 |
-54.15 |
1 |
4 |
-1 |
77 |
247.251 |
3 |
↓
|
|