3-(2-bromoacetyl)benzonitrile
Inhibitor information
- CovInDB Inhibitor
- CI003058
- Name
- 3-(2-bromoacetyl)benzonitrile
- Molecular Formula
- C9H6BrNO
- Molecular Weight
- 222.96 g/mol
- Structure
-
- IUPAC Name
- 3-(2-bromoacetyl)benzonitrile
- InChI
- InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-2-7(4-8)6-11/h1-4H,5H2
- InChI Key
- XWCGNFLHRINYCE-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1cccc(C(=O)CBr)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
222.96 g/mol
Computed by RDKit
- logP
-
1.92
Computed by ALOGPS
- logS
-
-3.54
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
-
2
Computed by RDKit
- Topological Polar Surface Area
-
40.86 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.