3-(2,2-dibromoacetyl)benzonitrile
Inhibitor information
- CovInDB Inhibitor
- CI003059
- Name
- 3-(2,2-dibromoacetyl)benzonitrile
- Molecular Formula
- C9H5Br2NO
- Molecular Weight
- 300.87 g/mol
- Structure
-
- IUPAC Name
- 3-(2,2-dibromoacetyl)benzonitrile
- InChI
- InChI=1S/C9H5Br2NO/c10-9(11)8(13)7-3-1-2-6(4-7)5-12/h1-4,9H
- InChI Key
- ZVLLBQRGONKKBI-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1cccc(C(=O)C(Br)Br)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
300.87 g/mol
Computed by RDKit
- logP
-
2.58
Computed by ALOGPS
- logS
-
-4.18
Computed by ALOGPS
- Heavy Atom Count
-
13
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.