Bromomethyl 2-naphthyl ketone
Inhibitor information
- CovInDB Inhibitor
- CI000051
- Name
- Bromomethyl 2-naphthyl ketone
- Molecular Formula
- C12H9BrO
- Molecular Weight
- 249.1 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-1-(2-naphthyl)ethanone
- InChI
- InChI=1S/C12H9BrO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
- InChI Key
- YHXHHGDUANVQHE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CBr)c1ccc2ccccc2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
249.1 g/mol
Computed by RDKit
- logP
-
3.37
Computed by ALOGPS
- logS
-
-4.62
Computed by ALOGPS
- Heavy Atom Count
-
14
Computed by RDKit
- Ring Count
-
2
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.