Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| June 8th, 2011 |
27 |
No
|
Popular Name:
(2R,7aS)-3,6,6-trimethyl-4-oxo-N-[3-(2-pyridyl)-1H-1,2,4-triazol-5-yl]-2,5,7,7a-tetrahydrobenzofuran
(2R,7aS)-3,6,6-trimethyl-4-oxo-N…
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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)
|
1.60 |
6.02 |
-53.56 |
1 |
8 |
-1 |
116 |
366.401 |
3 |
↓
|
Rings
-
1H-1,2,4-triazole
-
4H-1,2,4-triazole
-
2,5-dihydrofuran
-
Pyridine
-
2-methylenecyclohexanone
-
5,6,7,7a-tetrahydro-2H-benzofura…
-
2-[[3-(2-pyridyl)-1H-1,2,4-triaz…
![2-[[3-(2-pyridyl)-1H-1,2,4-triazol-5-yl]iminomethyl]-5,6,7,7a-tetrahydro-2H-benzofuran-4-one](//zinc12.docking.org/img/rings/360913.gif)
No pre-computed analogs available. Try a structural similarity search.
![2-[[3-(2-pyridyl)-1H-1,2,4-triazol-5-yl]iminomethyl]-5,6,7,7a-tetrahydro-2H-benzofuran-4-one](http://zinc12.docking.org/img/rings/360913.gif)