Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| November 21st, 2010 |
24 |
Yes
|
Popular Name:
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]tr
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-o…
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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)
|
2.15 |
8.44 |
-11.28 |
0 |
6 |
0 |
60 |
350.488 |
3 |
↓
|
Rings
-
4H-1,2,4-triazole
-
Morpholine
-
Cyclohexane
-
3,4,5,6-tetrahydro-2H-azepine
-
6,7,8,9-tetrahydro-5H-[1,2,4]tri…
![6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine](//zinc12.docking.org/img/rings/3619.gif)
-
3,4,4a,5,6,7,8,8a-octahydro-2H-b…
![3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine](//zinc12.docking.org/img/rings/1452.gif)
-
1-(2,3,4a,5,6,7,8,8a-octahydrobe…
![1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylthio)ethanone](//zinc12.docking.org/img/rings/57693.gif)
No pre-computed analogs available. Try a structural similarity search.
![6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine](http://zinc12.docking.org/img/rings/3619.gif)
![3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine](http://zinc12.docking.org/img/rings/1452.gif)
![1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylthio)ethanone](http://zinc12.docking.org/img/rings/57693.gif)