2-bromo-1-(4-bromophenyl)ethanone
Inhibitor information
- CovInDB Inhibitor
- CI002419
- Name
- 2-bromo-1-(4-bromophenyl)ethanone
- Molecular Formula
- C8H6Br2O
- Molecular Weight
- 275.88 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-1-(4-bromophenyl)ethanone
- InChI
- InChI=1S/C8H6Br2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
- InChI Key
- FKJSFKCZZIXQIP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CBr)c1ccc(Br)cc1
- Cocrystal structures
- 1BK9 1Z76 2OK9 3HZW 3I03
Calculated Properties
- Molecular Weight
-
275.88 g/mol
Computed by RDKit
- logP
-
3.02
Computed by ALOGPS
- logS
-
-3.91
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 |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.