N-(3-Bromophenyl)prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI000717
- Name
- N-(3-Bromophenyl)prop-2-enamide
- Molecular Formula
- C9H8BrNO
- Molecular Weight
- 226.07 g/mol
- Structure
-
- IUPAC Name
- N-(3-bromophenyl)prop-2-enamide
- InChI
- InChI=1S/C9H8BrNO/c1-2-9(12)11-8-5-3-4-7(10)6-8/h2-6H,1H2,(H,11,12)
- InChI Key
- PAJMSUNTWHMLKC-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Br)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
226.07 g/mol
Computed by RDKit
- logP
-
2.32
Computed by ALOGPS
- logS
-
-2.89
Computed by ALOGPS
- Heavy Atom Count
-
12
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
1
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
2
Computed by RDKit
- Topological Polar Surface Area
-
29.1 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.