1-(4-bromophenyl)-2-iodo-ethanone
Inhibitor information
- CovInDB Inhibitor
- CI003049
- Name
- 1-(4-bromophenyl)-2-iodo-ethanone
- Molecular Formula
- C8H6BrIO
- Molecular Weight
- 323.86 g/mol
- Structure
-
- IUPAC Name
- 1-(4-bromophenyl)-2-iodo-ethanone
- InChI
- InChI=1S/C8H6BrIO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H,5H2
- InChI Key
- RNUBOFBGXIQXKN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CI)c1ccc(Br)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
323.86 g/mol
Computed by RDKit
- logP
-
3.33
Computed by ALOGPS
- logS
-
-4.23
Computed by ALOGPS
- Heavy Atom Count
-
11
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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.