2-bromo-1-(p-tolyl)ethanone
Inhibitor information
- CovInDB Inhibitor
- CI002416
- Name
- 2-bromo-1-(p-tolyl)ethanone
- Molecular Formula
- C9H9BrO
- Molecular Weight
- 211.98 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-1-(p-tolyl)ethanone
- InChI
- InChI=1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
- InChI Key
- KRVGXFREOJHJAX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C(=O)CBr)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
211.98 g/mol
Computed by RDKit
- logP
-
2.51
Computed by ALOGPS
- logS
-
-3.4
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.