2-bromonaphthalene-1,4-dione
Inhibitor information
- CovInDB Inhibitor
- CI007064
- Name
- 2-bromonaphthalene-1,4-dione
- Molecular Formula
- C10H5BrO2
- Molecular Weight
- 235.9472915 g/mol
- Structure
-
- IUPAC Name
- 2-bromonaphthalene-1,4-dione
- InChI
- InChI=1S/C10H5BrO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H
- InChI Key
- KJOHPBJYGGFYBJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(Br)C(=O)c2ccccc21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
235.9472915 g/mol
Computed by RDKit
- logP
-
2.42
Computed by ALOGPS
- logS
-
-3.17
Computed by ALOGPS
- Heavy Atom Count
-
13
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
0
Computed by RDKit
- Topological Polar Surface Area
-
34.14 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.