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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)
|
3.06 |
0.19 |
-9.4 |
1 |
3 |
0 |
46 |
300.398 |
1 |
↓
|
|
|
Analogs
-
3635934
-
-
4124398
-
-
8613701
-
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)
|
-2.13 |
-4.44 |
-17.08 |
3 |
7 |
0 |
105 |
228.204 |
2 |
↓
|
|
|
Analogs
-
34610163
-
-
4253
-
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)
|
-1.97 |
-5.1 |
-22.79 |
4 |
7 |
0 |
111 |
227.22 |
2 |
↓
|
|
|
Analogs
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Identity
99%
90%
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70%
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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)
|
2.53 |
-1.85 |
-13.19 |
2 |
4 |
0 |
74 |
346.467 |
2 |
↓
|
|
|
|
|
|
|
Analogs
-
4228257
-
-
4228258
-
Draw
Identity
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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)
|
-1.15 |
-5.25 |
-21.45 |
7 |
8 |
0 |
136 |
241.251 |
2 |
↓
|
|
|
Analogs
Draw
Identity
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90%
80%
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)
|
-1.15 |
-3.31 |
-10.37 |
7 |
8 |
0 |
136 |
241.251 |
2 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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Type
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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)
|
-1.15 |
-4.44 |
-11.69 |
7 |
8 |
0 |
136 |
241.251 |
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)
|
3.43 |
6.76 |
-6.06 |
1 |
2 |
0 |
37 |
290.447 |
0 |
↓
|
|
|
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)
|
3.43 |
6.9 |
-6.34 |
1 |
2 |
0 |
37 |
290.447 |
0 |
↓
|
|
|
|
|
Analogs
Draw
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)
|
-1.65 |
-4.34 |
-17.19 |
6 |
8 |
0 |
137 |
239.235 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
-1.07 |
-4.43 |
-43.98 |
7 |
8 |
1 |
138 |
240.243 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
-1.07 |
-4.17 |
-38.96 |
7 |
8 |
1 |
138 |
240.243 |
2 |
↓
|
|
|
Analogs
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Identity
99%
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)
|
-1.65 |
-3.93 |
-16.78 |
6 |
8 |
0 |
137 |
239.235 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
-1.65 |
-3.09 |
-42 |
7 |
8 |
1 |
138 |
240.243 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
-1.65 |
-3.57 |
-39.05 |
7 |
8 |
1 |
138 |
240.243 |
2 |
↓
|
|
|
Analogs
Draw
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)
|
-1.65 |
-3.89 |
-16.51 |
6 |
8 |
0 |
137 |
239.235 |
2 |
↓
|
|
|
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)
|
-1.65 |
-4.31 |
-17.21 |
6 |
8 |
0 |
137 |
239.235 |
2 |
↓
|
|
|
|
|
Analogs
-
120294
-
-
2046798
-
Draw
Identity
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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)
|
3.06 |
9.29 |
-10.68 |
0 |
2 |
0 |
34 |
286.415 |
0 |
↓
|
Ref
Reference (pH 7)
|
3.06 |
9.39 |
-9.03 |
0 |
2 |
0 |
34 |
286.415 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
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)
|
1.62 |
-3.47 |
-14.16 |
3 |
5 |
0 |
94 |
362.466 |
2 |
↓
|
|
|
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)
|
7.62 |
12.78 |
-1.53 |
1 |
1 |
0 |
20 |
386.664 |
5 |
↓
|
|
|
|
|
Analogs
-
5187769
-
Draw
Identity
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90%
80%
70%
Vendors
And 28 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)
|
-0.80 |
-2.01 |
-10.67 |
2 |
4 |
0 |
58 |
114.104 |
0 |
↓
|
|
|
|
|
|
|
Analogs
-
490588
-
-
1036928
-
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)
|
3.25 |
7.09 |
-6.2 |
1 |
2 |
0 |
37 |
288.431 |
0 |
↓
|
|
|
|
|
Analogs
-
6481415
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 25 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)
|
-0.32 |
-1.43 |
-11.07 |
2 |
4 |
0 |
58 |
128.131 |
0 |
↓
|
|
|
Analogs
-
6437922
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 27 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)
|
-0.32 |
-1.46 |
-10.8 |
2 |
4 |
0 |
58 |
128.131 |
0 |
↓
|
|
|
Analogs
-
3983944
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 54 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 |
-2.94 |
-20.71 |
5 |
9 |
0 |
139 |
267.245 |
2 |
↓
|
|
|
|
|
|
|
|
|
|
|
Analogs
-
1532640
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 14 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)
|
-3.09 |
-12.44 |
-11.19 |
6 |
6 |
0 |
121 |
182.172 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 44 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)
|
-2.64 |
-10.7 |
-6.85 |
5 |
6 |
0 |
110 |
180.156 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 61 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)
|
-2.64 |
-10.59 |
-8.3 |
5 |
6 |
0 |
110 |
180.156 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 70 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)
|
-1.60 |
-6.46 |
-8.71 |
3 |
3 |
0 |
61 |
92.094 |
2 |
↓
|
|
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 39 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)
|
3.24 |
7.14 |
-7.63 |
1 |
2 |
0 |
37 |
270.372 |
0 |
↓
|
|
|
Analogs
-
3881805
-
-
3881806
-
-
9223154
-
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)
|
-2.11 |
-8.58 |
-10.25 |
4 |
6 |
0 |
107 |
178.14 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 64 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)
|
3.43 |
4.8 |
-5.19 |
2 |
2 |
0 |
40 |
272.388 |
0 |
↓
|
|
|
|
|
Analogs
-
1529206
-
-
1532520
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 64 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)
|
-2.64 |
-10.26 |
-8.6 |
5 |
6 |
0 |
110 |
180.156 |
1 |
↓
|
|
|
Analogs
-
1529206
-
-
1532520
-
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)
|
-2.64 |
-10.58 |
-8.84 |
5 |
6 |
0 |
110 |
180.156 |
1 |
↓
|
|
|
Analogs
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)
|
-1.64 |
-9.07 |
-7.62 |
4 |
5 |
0 |
90 |
164.157 |
0 |
↓
|
|
|
|
|
Analogs
-
3830982
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 20 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)
|
-3.43 |
-19.4 |
-12.93 |
8 |
11 |
0 |
189 |
342.297 |
4 |
↓
|
|
|
Analogs
-
4015531
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 44 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)
|
-1.82 |
-4.43 |
-23.87 |
4 |
9 |
0 |
133 |
268.229 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-1.36 |
-6.52 |
-59.54 |
3 |
9 |
-1 |
137 |
267.221 |
2 |
↓
|
|