2,2-dibromo-1-(4-iodophenyl)ethanone
Inhibitor information
- CovInDB Inhibitor
- CI003057
- Name
- 2,2-dibromo-1-(4-iodophenyl)ethanone
- Molecular Formula
- C8H5Br2IO
- Molecular Weight
- 401.78 g/mol
- Structure
-
- IUPAC Name
- 2,2-dibromo-1-(4-iodophenyl)ethanone
- InChI
- InChI=1S/C8H5Br2IO/c9-8(10)7(12)5-1-3-6(11)4-2-5/h1-4,8H
- InChI Key
- XERKGFPJQWYFEZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccc(I)cc1)C(Br)Br
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
401.78 g/mol
Computed by RDKit
- logP
-
3.84
Computed by ALOGPS
- logS
-
-5
Computed by ALOGPS
- Heavy Atom Count
-
12
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
1
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
2
Computed by RDKit
- Topological Polar Surface Area
-
17.07 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.