4-(Bromoacetyl)phenoxyacetic acid
Inhibitor information
- CovInDB Inhibitor
- CI000011
- Name
- 4-(Bromoacetyl)phenoxyacetic acid
- Molecular Formula
- C10H9BrO4
- Molecular Weight
- 273.08 g/mol
- Structure
-
- IUPAC Name
- 2-[4-(2-bromoacetyl)phenoxy]aceticacid
- InChI
- InChI=1S/C10H9BrO4/c11-5-9(12)7-1-3-8(4-2-7)15-6-10(13)14/h1-4H,5-6H2,(H,13,14)
- InChI Key
- RLSUZPAAQRBGTM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)COc1ccc(C(=O)CBr)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
273.08 g/mol
Computed by RDKit
- logP
-
1.89
Computed by ALOGPS
- logS
-
-3.13
Computed by ALOGPS
- Heavy Atom Count
-
15
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
63.6 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.