|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11S)-6-chloro-3,7,8,9,10,11-hexahydro-2H-cyclohepta[f][1,4]benzodioxin-11-amine
(11S)-6-chloro-3,7,8,9,10,11-hex…
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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)
|
1.00 |
4.5 |
-41.44 |
3 |
3 |
1 |
46 |
254.737 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
1.00 |
4.31 |
-4.31 |
2 |
3 |
0 |
44 |
253.729 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11R)-6-chloro-3,7,8,9,10,11-hexahydro-2H-cyclohepta[f][1,4]benzodioxin-11-amine
(11R)-6-chloro-3,7,8,9,10,11-hex…
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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)
|
1.00 |
5.02 |
-42.04 |
3 |
3 |
1 |
46 |
254.737 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
1.00 |
4.77 |
-4.28 |
2 |
3 |
0 |
44 |
253.729 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11R)-6-chloro-N-methyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine
(11R)-6-chloro-N-methyl-3,7,8,9,…
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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)
|
2.35 |
6.11 |
-36.63 |
2 |
3 |
1 |
35 |
268.764 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
2.35 |
5.5 |
-3.71 |
1 |
3 |
0 |
30 |
267.756 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11S)-6-chloro-N-methyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine
(11S)-6-chloro-N-methyl-3,7,8,9,…
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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)
|
2.35 |
6.1 |
-36.31 |
2 |
3 |
1 |
35 |
268.764 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
2.35 |
5.33 |
-4.87 |
1 |
3 |
0 |
30 |
267.756 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11R)-6-chloro-N-ethyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine
(11R)-6-chloro-N-ethyl-3,7,8,9,1…
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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)
|
2.73 |
6.94 |
-34.93 |
2 |
3 |
1 |
35 |
282.791 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11S)-6-chloro-N-ethyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine
(11S)-6-chloro-N-ethyl-3,7,8,9,1…
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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)
|
2.73 |
6.95 |
-34.67 |
2 |
3 |
1 |
35 |
282.791 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11R)-6-chloro-N-propyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine
(11R)-6-chloro-N-propyl-3,7,8,9,…
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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)
|
3.23 |
7.7 |
-35.39 |
2 |
3 |
1 |
35 |
296.818 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11S)-6-chloro-N-propyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine
(11S)-6-chloro-N-propyl-3,7,8,9,…
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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)
|
3.23 |
7.71 |
-35.08 |
2 |
3 |
1 |
35 |
296.818 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11S)-6-bromo-3,7,8,9,10,11-hexahydro-2H-cyclohepta[f][1,4]benzodioxin-11-amine
(11S)-6-bromo-3,7,8,9,10,11-hexa…
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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)
|
1.13 |
4.58 |
-41.45 |
3 |
3 |
1 |
46 |
299.188 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
1.13 |
4.43 |
-4.35 |
2 |
3 |
0 |
44 |
298.18 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11R)-6-bromo-3,7,8,9,10,11-hexahydro-2H-cyclohepta[f][1,4]benzodioxin-11-amine
(11R)-6-bromo-3,7,8,9,10,11-hexa…
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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)
|
1.13 |
5.12 |
-42.12 |
3 |
3 |
1 |
46 |
299.188 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
1.13 |
4.86 |
-4.31 |
2 |
3 |
0 |
44 |
298.18 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11R)-6-bromo-N-methyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine
(11R)-6-bromo-N-methyl-3,7,8,9,1…
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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)
|
2.48 |
6.19 |
-36.64 |
2 |
3 |
1 |
35 |
313.215 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
2.48 |
5.58 |
-3.71 |
1 |
3 |
0 |
30 |
312.207 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11S)-6-bromo-N-methyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine
(11S)-6-bromo-N-methyl-3,7,8,9,1…
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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)
|
2.48 |
6.19 |
-36.36 |
2 |
3 |
1 |
35 |
313.215 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
2.48 |
5.41 |
-4.92 |
1 |
3 |
0 |
30 |
312.207 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11R)-6-bromo-N-ethyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine
(11R)-6-bromo-N-ethyl-3,7,8,9,10…
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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)
|
2.86 |
7.02 |
-34.96 |
2 |
3 |
1 |
35 |
327.242 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11S)-6-bromo-N-ethyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine
(11S)-6-bromo-N-ethyl-3,7,8,9,10…
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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)
|
2.86 |
7.03 |
-34.67 |
2 |
3 |
1 |
35 |
327.242 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11R)-6-bromo-N-propyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine
(11R)-6-bromo-N-propyl-3,7,8,9,1…
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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)
|
3.36 |
7.77 |
-35.41 |
2 |
3 |
1 |
35 |
341.269 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11S)-6-bromo-N-propyl-3,7,8,9,10,11-hexahydro-2H-cyclohepta[h][1,4]benzodioxin-11-amine
(11S)-6-bromo-N-propyl-3,7,8,9,1…
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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)
|
3.36 |
7.79 |
-35.06 |
2 |
3 |
1 |
35 |
341.269 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11S)-6-chloro-3,7,8,9,10,11-hexahydro-2H-cyclohepta[f][1,4]benzodioxin-11-ol
(11S)-6-chloro-3,7,8,9,10,11-hex…
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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)
|
2.70 |
4.14 |
-6.29 |
1 |
3 |
0 |
39 |
254.713 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11R)-6-chloro-3,7,8,9,10,11-hexahydro-2H-cyclohepta[f][1,4]benzodioxin-11-ol
(11R)-6-chloro-3,7,8,9,10,11-hex…
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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)
|
2.70 |
5.11 |
-6.36 |
1 |
3 |
0 |
39 |
254.713 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11S)-6-bromo-3,7,8,9,10,11-hexahydro-2H-cyclohepta[f][1,4]benzodioxin-11-ol
(11S)-6-bromo-3,7,8,9,10,11-hexa…
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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)
|
2.83 |
4.22 |
-6.29 |
1 |
3 |
0 |
39 |
299.164 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(11R)-6-bromo-3,7,8,9,10,11-hexahydro-2H-cyclohepta[f][1,4]benzodioxin-11-ol
(11R)-6-bromo-3,7,8,9,10,11-hexa…
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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)
|
2.83 |
5.21 |
-6.34 |
1 |
3 |
0 |
39 |
299.164 |
0 |
↓
|
|