2-Chloro-4'-fluoroacetophenone
Inhibitor information
- CovInDB Inhibitor
- CI000072
- Name
- 2-Chloro-4'-fluoroacetophenone
- Molecular Formula
- C8H6ClFO
- Molecular Weight
- 172.58 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-1-(4-fluorophenyl)ethanone
- InChI
- InChI=1S/C8H6ClFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
- InChI Key
- UJZWJOQRSMOFMA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)c1ccc(F)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
172.58 g/mol
Computed by RDKit
- logP
-
2.13
Computed by ALOGPS
- logS
-
-2.72
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.