2-Bromo-4'-methoxyacetophenone
Inhibitor information
- CovInDB Inhibitor
- CI000010
- Name
- 2-Bromo-4'-methoxyacetophenone
- Molecular Formula
- C9H9BrO2
- Molecular Weight
- 229.07 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-1-(4-methoxyphenyl)ethanone
- InChI
- InChI=1S/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
- InChI Key
- XQJAHBHCLXUGEP-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(C(=O)CBr)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
229.07 g/mol
Computed by RDKit
- logP
-
2.22
Computed by ALOGPS
- logS
-
-3.05
Computed by ALOGPS
- Heavy Atom Count
-
12
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
26.3 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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